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annotate test-data/str.pdb @ 0:acce5039ece7 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
author chemteam
date Sun, 14 Oct 2018 05:31:36 -0400
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0
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
1 HEADER STRUCTURAL PROTEIN 03-FEB-05 1YRF
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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2 TITLE CHICKEN VILLIN SUBDOMAIN HP-35, N68H, PH6.7
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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3 COMPND MOL_ID: 1;
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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4 COMPND 2 MOLECULE: VILLIN;
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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5 COMPND 3 CHAIN: A;
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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6 COMPND 4 FRAGMENT: VHP;
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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7 COMPND 5 ENGINEERED: YES;
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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8 COMPND 6 MUTATION: YES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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9 SOURCE MOL_ID: 1;
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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10 SOURCE 2 SYNTHETIC: YES;
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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11 SOURCE 3 OTHER_DETAILS: SEQUENCE CORRESPONDS TO CHICKEN VILLIN RESIDUES 792-
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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12 SOURCE 4 826
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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13 KEYWDS VILLIN HEADPIECE SUBDOMAIN, STRUCTURAL PROTEIN
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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14 EXPDTA X-RAY DIFFRACTION
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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15 AUTHOR T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER,D.R.DAVIES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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16 REVDAT 5 11-OCT-17 1YRF 1 REMARK
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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17 REVDAT 4 24-FEB-09 1YRF 1 VERSN
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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18 REVDAT 3 21-JUN-05 1YRF 1 JRNL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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19 REVDAT 2 31-MAY-05 1YRF 1 JRNL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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20 REVDAT 1 03-MAY-05 1YRF 0
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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21 JRNL AUTH T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER,
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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22 JRNL AUTH 2 D.R.DAVIES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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23 JRNL TITL HIGH-RESOLUTION X-RAY CRYSTAL STRUCTURES OF THE VILLIN
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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24 JRNL TITL 2 HEADPIECE SUBDOMAIN, AN ULTRAFAST FOLDING PROTEIN.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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25 JRNL REF PROC.NATL.ACAD.SCI.USA V. 102 7517 2005
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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26 JRNL REFN ISSN 0027-8424
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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27 JRNL PMID 15894611
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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28 JRNL DOI 10.1073/PNAS.0502495102
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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29 REMARK 2
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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30 REMARK 2 RESOLUTION. 1.07 ANGSTROMS.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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31 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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32 REMARK 3 REFINEMENT.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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33 REMARK 3 PROGRAM : SHELXL-97
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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34 REMARK 3 AUTHORS : G.M.SHELDRICK
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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35 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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36 REMARK 3 DATA USED IN REFINEMENT.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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37 REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.07
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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38 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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39 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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40 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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41 REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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42 REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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43 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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44 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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45 REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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46 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.155
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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47 REMARK 3 FREE R VALUE (NO CUTOFF) : 0.161
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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48 REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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49 REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 622
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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50 REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 15534
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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51 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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52 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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53 REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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54 REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.150
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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55 REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.156
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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56 REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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57 REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 551
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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58 REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 13866
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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59 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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60 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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61 REMARK 3 PROTEIN ATOMS : 289
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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62 REMARK 3 NUCLEIC ACID ATOMS : 0
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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63 REMARK 3 HETEROGEN ATOMS : 9
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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64 REMARK 3 SOLVENT ATOMS : 60
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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65 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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66 REMARK 3 MODEL REFINEMENT.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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67 REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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68 REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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69 REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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70 REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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71 REMARK 3 NUMBER OF RESTRAINTS : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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72 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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73 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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74 REMARK 3 BOND LENGTHS (A) : 0.020
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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75 REMARK 3 ANGLE DISTANCES (A) : 0.020
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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76 REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.020
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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77 REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : 0.100
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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78 REMARK 3 ZERO CHIRAL VOLUMES (A**3) : 0.100
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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79 REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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80 REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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81 REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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82 REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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diff changeset
83 REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
84 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
85 REMARK 3 BULK SOLVENT MODELING.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
86 REMARK 3 METHOD USED: NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
87 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
88 REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
89 REMARK 3 SPECIAL CASE: NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
90 REMARK 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
91 REMARK 3 OTHER REFINEMENT REMARKS:
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
92 REMARK 3 INDIVIDUAL ANISOTROPIC B FOR ALL NONHYDROGENS, HYDROGEN ADDED AS '
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
93 REMARK 3 RIDING HYDROGENS' SHELX: DEFS 0.02 0.1 0.02, SIMU 0.1, ISOR 0.03,
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
94 REMARK 3 WGHT 0.2, SWAT. THE SIDE-CHAIN OF TRP64
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
95 REMARK 3 IS IN 2 CONFORMATIONS, THE FIRST CONFORMATION
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
96 REMARK 3 PARTIALLY OVERLAP EACH OTHER ON A 2-FOLD AXIS.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
97 REMARK 4
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
98 REMARK 4 1YRF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
99 REMARK 100
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-05.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
101 REMARK 100 THE DEPOSITION ID IS D_1000031845.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
102 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
103 REMARK 200 EXPERIMENTAL DETAILS
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
104 REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
105 REMARK 200 DATE OF DATA COLLECTION : 24-OCT-04
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
106 REMARK 200 TEMPERATURE (KELVIN) : 95.0
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
107 REMARK 200 PH : 6.70
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
108 REMARK 200 NUMBER OF CRYSTALS USED : 1
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
109 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
110 REMARK 200 SYNCHROTRON (Y/N) : Y
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
111 REMARK 200 RADIATION SOURCE : APS
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
112 REMARK 200 BEAMLINE : 22-ID
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
113 REMARK 200 X-RAY GENERATOR MODEL : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
114 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
115 REMARK 200 WAVELENGTH OR RANGE (A) : 0.90
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
116 REMARK 200 MONOCHROMATOR : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
117 REMARK 200 OPTICS : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
118 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
119 REMARK 200 DETECTOR TYPE : CCD
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
120 REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
121 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
122 REMARK 200 DATA SCALING SOFTWARE : HKL-2000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
123 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
124 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 15545
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
125 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.070
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
126 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
127 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
128 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
129 REMARK 200 OVERALL.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
130 REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
131 REMARK 200 DATA REDUNDANCY : 19.80
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
132 REMARK 200 R MERGE (I) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
133 REMARK 200 R SYM (I) : 0.04300
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
134 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 50.3000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
135 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
136 REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
137 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.07
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
138 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.11
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
139 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.9
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
140 REMARK 200 DATA REDUNDANCY IN SHELL : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
141 REMARK 200 R MERGE FOR SHELL (I) : NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
142 REMARK 200 R SYM FOR SHELL (I) : 0.42300
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
143 REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.100
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
144 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
145 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
146 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
147 REMARK 200 SOFTWARE USED: SOLVE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
148 REMARK 200 STARTING MODEL: NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
149 REMARK 200
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
150 REMARK 200 REMARK: NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
151 REMARK 280
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
152 REMARK 280 CRYSTAL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
153 REMARK 280 SOLVENT CONTENT, VS (%): 40.26
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
154 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
155 REMARK 280
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
156 REMARK 280 CRYSTALLIZATION CONDITIONS: 1UL 100MG/ML PEPTIDE PLUS 1UL (200MM
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
157 REMARK 280 NAOAC, 2.2M AMSO4), PH 6.7, VAPOR DIFFUSION, SITTING DROP,
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
158 REMARK 280 TEMPERATURE 293K, PH 6.70
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
159 REMARK 290
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
160 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
161 REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
162 REMARK 290
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
163 REMARK 290 SYMOP SYMMETRY
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
164 REMARK 290 NNNMMM OPERATOR
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
165 REMARK 290 1555 X,Y,Z
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
166 REMARK 290 2555 -Y,X-Y,Z+1/3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
167 REMARK 290 3555 -X+Y,-X,Z+2/3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
168 REMARK 290 4555 Y,X,-Z
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
169 REMARK 290 5555 X-Y,-Y,-Z+2/3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
170 REMARK 290 6555 -X,-X+Y,-Z+1/3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
171 REMARK 290
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
172 REMARK 290 WHERE NNN -> OPERATOR NUMBER
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
173 REMARK 290 MMM -> TRANSLATION VECTOR
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
174 REMARK 290
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
175 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
176 REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
177 REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
178 REMARK 290 RELATED MOLECULES.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
179 REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
180 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
181 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
182 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
183 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
184 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 18.95433
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
185 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
186 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
187 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 37.90867
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
188 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
189 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
190 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
191 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
192 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
193 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 37.90867
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
194 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
195 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
196 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 18.95433
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
197 REMARK 290
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
198 REMARK 290 REMARK: NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
199 REMARK 300
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
200 REMARK 300 BIOMOLECULE: 1
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
201 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
202 REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
203 REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
204 REMARK 300 BURIED SURFACE AREA.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
205 REMARK 350
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
206 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
207 REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
208 REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
209 REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
210 REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
211 REMARK 350
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
212 REMARK 350 BIOMOLECULE: 1
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
213 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
214 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
215 REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
216 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
217 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
218 REMARK 375
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
219 REMARK 375 SPECIAL POSITION
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
220 REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
221 REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
222 REMARK 375 POSITIONS.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
223 REMARK 375
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
224 REMARK 375 ATOM RES CSSEQI
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
225 REMARK 375 HOH A1049 LIES ON A SPECIAL POSITION.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
226 REMARK 375 HOH A1060 LIES ON A SPECIAL POSITION.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
227 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
228 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
229 REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
230 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
231 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
232 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
233 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
234 REMARK 500 H TRP A 64 H3 ACT A 80 1.34
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
235 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
236 REMARK 500 REMARK: NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
237 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
238 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
239 REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
240 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
241 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
242 REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
243 REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
244 REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
245 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
246 REMARK 500 STANDARD TABLE:
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
247 REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
248 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
249 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
250 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
251 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
252 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
253 REMARK 500 ARG A 55 NE - CZ - NH2 ANGL. DEV. = -4.5 DEGREES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
254 REMARK 500 HIS A 68 CA - CB - CG ANGL. DEV. = -11.7 DEGREES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
255 REMARK 500 PHE A 76 CA - CB - CG ANGL. DEV. = 14.4 DEGREES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
256 REMARK 500
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
257 REMARK 500 REMARK: NULL
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
258 REMARK 800
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
259 REMARK 800 SITE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
260 REMARK 800 SITE_IDENTIFIER: AC1
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
261 REMARK 800 EVIDENCE_CODE: SOFTWARE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
262 REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 77
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
263 REMARK 800
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
264 REMARK 800 SITE_IDENTIFIER: AC2
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
265 REMARK 800 EVIDENCE_CODE: SOFTWARE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
266 REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 80
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
267 REMARK 900
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
268 REMARK 900 RELATED ENTRIES
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
269 REMARK 900 RELATED ID: 1YRI RELATED DB: PDB
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
270 REMARK 900 RELATED ID: 1WY3 RELATED DB: PDB
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
271 REMARK 900 RELATED ID: 1WY4 RELATED DB: PDB
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
272 DBREF 1YRF A 42 76 UNP P02640 VILI_CHICK 792 826
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
273 SEQADV 1YRF HIS A 68 UNP P02640 ASN 818 ENGINEERED
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
274 SEQRES 1 A 35 LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
275 SEQRES 2 A 35 ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
276 SEQRES 3 A 35 HIS LEU LYS LYS GLU LYS GLY LEU PHE
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
277 HET SO4 A 77 10
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
278 HET ACT A 80 21
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
279 HETNAM SO4 SULFATE ION
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
280 HETNAM ACT ACETATE ION
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
281 FORMUL 2 SO4 O4 S 2-
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
282 FORMUL 3 ACT C2 H3 O2 1-
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
283 FORMUL 4 HOH *60(H2 O)
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
284 HELIX 1 1 SER A 43 GLY A 52 1 10
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
285 HELIX 2 2 THR A 54 ALA A 59 1 6
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
286 HELIX 3 3 PRO A 62 LYS A 73 1 12
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
287 SITE 1 AC1 6 LEU A 42 PHE A 47 ARG A 55 LYS A 70
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
288 SITE 2 AC1 6 PHE A 76 HOH A1059
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
289 SITE 1 AC2 10 SER A 43 GLU A 45 PRO A 62 LEU A 63
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
290 SITE 2 AC2 10 TRP A 64 LYS A 65 HOH A1001 HOH A1002
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
291 SITE 3 AC2 10 HOH A1049 HOH A1056
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
292 CRYST1 32.155 32.155 56.863 90.00 90.00 120.00 P 31 2 1 6
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
293 ORIGX1 1.000000 0.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
294 ORIGX2 0.000000 1.000000 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
295 ORIGX3 0.000000 0.000000 1.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
296 SCALE1 0.031099 0.017955 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
297 SCALE2 0.000000 0.035910 0.000000 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
298 SCALE3 0.000000 0.000000 0.017586 0.00000
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
299 ATOM 1 N LEU A 42 -7.397 9.811 7.912 1.00 18.08 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
300 ANISOU 1 N LEU A 42 1739 3554 1576 -927 -23 49 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
301 ATOM 2 CA LEU A 42 -6.429 9.299 6.989 1.00 17.02 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
302 ANISOU 2 CA LEU A 42 1521 3238 1708 -704 -244 459 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
303 ATOM 3 C LEU A 42 -4.999 9.526 7.461 1.00 14.52 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
304 ANISOU 3 C LEU A 42 1630 2164 1724 -513 -443 377 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
305 ATOM 4 O LEU A 42 -4.812 10.441 8.271 1.00 16.43 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
306 ANISOU 4 O LEU A 42 1544 3124 1575 -476 -234 83 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
307 ATOM 5 CB LEU A 42 -6.594 10.066 5.641 1.00 14.42 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
308 ANISOU 5 CB LEU A 42 1533 2331 1615 -38 -169 -43 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
309 ATOM 6 CG LEU A 42 -7.882 9.861 4.870 1.00 16.47 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
310 ANISOU 6 CG LEU A 42 1467 3208 1582 307 -132 -445 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
311 ATOM 7 CD1 LEU A 42 -7.952 10.791 3.653 1.00 19.76 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
312 ANISOU 7 CD1 LEU A 42 1696 3634 2177 693 -319 -103 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
313 ATOM 8 CD2 LEU A 42 -7.970 8.419 4.423 1.00 21.37 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
314 ANISOU 8 CD2 LEU A 42 2664 3364 2093 -595 -989 -465 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
315 ATOM 9 H1 LEU A 42 -8.216 9.663 7.596 1.00 27.12 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
316 ATOM 10 H2 LEU A 42 -7.273 10.686 8.018 1.00 27.12 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
317 ATOM 11 H3 LEU A 42 -7.304 9.401 8.697 1.00 27.12 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
318 ATOM 12 HA LEU A 42 -6.581 8.341 6.846 1.00 20.42 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
319 ATOM 13 HB2 LEU A 42 -6.503 11.014 5.824 1.00 17.31 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
320 ATOM 14 HB3 LEU A 42 -5.857 9.814 5.062 1.00 17.31 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
321 ATOM 15 HG LEU A 42 -8.639 10.056 5.461 1.00 19.76 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
322 ATOM 16 HD11 LEU A 42 -7.898 11.704 3.944 1.00 29.63 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
323 ATOM 17 HD12 LEU A 42 -8.781 10.651 3.191 1.00 29.63 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
324 ATOM 18 HD13 LEU A 42 -7.220 10.599 3.062 1.00 29.63 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
325 ATOM 19 HD21 LEU A 42 -8.788 8.283 3.940 1.00 32.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
326 ATOM 20 HD22 LEU A 42 -7.952 7.844 5.192 1.00 32.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
327 ATOM 21 HD23 LEU A 42 -7.225 8.215 3.853 1.00 32.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
328 ATOM 22 N SER A 43 -4.031 8.813 6.991 1.00 16.48 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
329 ANISOU 22 N SER A 43 1830 1658 2773 -317 -939 397 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
330 ATOM 23 CA SER A 43 -2.633 9.119 7.222 1.00 15.70 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
331 ANISOU 23 CA SER A 43 1773 1334 2860 -99 -526 213 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
332 ATOM 24 C SER A 43 -2.326 10.449 6.544 1.00 13.37 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
333 ANISOU 24 C SER A 43 1300 1364 2418 92 -369 162 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
334 ATOM 25 O SER A 43 -3.048 10.929 5.652 1.00 12.46 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
335 ANISOU 25 O SER A 43 1395 1271 2069 201 -415 -80 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
336 ATOM 26 CB SER A 43 -1.729 8.019 6.644 1.00 18.18 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
337 ANISOU 26 CB SER A 43 2399 1518 2990 518 -1191 -53 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
338 ATOM 27 OG SER A 43 -1.809 8.072 5.255 1.00 16.83 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
339 ANISOU 27 OG SER A 43 2125 1394 2877 610 -724 -26 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
340 ATOM 28 H SER A 43 -4.225 8.123 6.516 1.00 19.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
341 ATOM 29 HA SER A 43 -2.473 9.200 8.185 1.00 18.84 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
342 ATOM 30 HB2 SER A 43 -0.812 8.158 6.930 1.00 21.82 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
343 ATOM 31 HB3 SER A 43 -2.019 7.149 6.961 1.00 21.82 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
344 ATOM 32 HG SER A 43 -1.329 7.491 4.932 1.00 25.25 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
345 ATOM 33 N ASP A 44 -1.212 11.029 6.951 1.00 15.05 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
346 ANISOU 33 N ASP A 44 1395 1389 2935 85 -441 113 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
347 ATOM 34 CA ASP A 44 -0.814 12.312 6.401 1.00 13.97 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
348 ANISOU 34 CA ASP A 44 1728 1333 2248 -61 -395 -148 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
349 ATOM 35 C ASP A 44 -0.478 12.119 4.919 1.00 13.08 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
350 ANISOU 35 C ASP A 44 1287 1304 2379 227 -545 -231 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
351 ATOM 36 O ASP A 44 -0.730 12.992 4.101 1.00 12.72 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
352 ANISOU 36 O ASP A 44 1119 1552 2162 58 -184 -37 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
353 ATOM 37 CB ASP A 44 0.294 13.000 7.193 1.00 16.52 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
354 ANISOU 37 CB ASP A 44 2059 2009 2210 -310 -847 345 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
355 ATOM 38 CG ASP A 44 -0.160 13.580 8.532 1.00 23.56 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
356 ANISOU 38 CG ASP A 44 2954 3156 2841 -661 -674 -879 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
357 ATOM 39 OD1 ASP A 44 -1.380 13.541 8.740 1.00 25.79 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
358 ANISOU 39 OD1 ASP A 44 3282 3917 2602 -1026 24 -926 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
359 ATOM 40 OD2 ASP A 44 0.736 14.012 9.280 1.00 30.03 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
360 ANISOU 40 OD2 ASP A 44 3400 5500 2511 -1216 -687 -738 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
361 ATOM 41 H ASP A 44 -0.721 10.645 7.543 1.00 18.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
362 ATOM 42 HA ASP A 44 -1.600 12.896 6.442 1.00 16.77 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
363 ATOM 43 HB2 ASP A 44 1.004 12.360 7.356 1.00 19.83 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
364 ATOM 44 HB3 ASP A 44 0.664 13.716 6.653 1.00 19.83 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
365 ATOM 45 N GLU A 45 0.100 10.944 4.606 1.00 14.19 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
366 ANISOU 45 N GLU A 45 1292 1357 2744 173 -515 -394 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
367 ATOM 46 CA GLU A 45 0.379 10.649 3.217 1.00 14.68 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
368 ANISOU 46 CA GLU A 45 1139 1603 2835 218 -38 -285 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
369 ATOM 47 C GLU A 45 -0.889 10.535 2.384 1.00 13.23 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
370 ANISOU 47 C GLU A 45 1291 1393 2341 356 16 -378 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
371 ATOM 48 O GLU A 45 -0.969 11.056 1.260 1.00 13.60 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
372 ANISOU 48 O GLU A 45 1402 1621 2144 242 141 -317 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
373 ATOM 49 CB AGLU A 45 1.251 9.378 3.099 0.32 17.55 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
374 ANISOU 49 CB AGLU A 45 1518 1768 3381 561 -353 -359 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
375 ATOM 50 CB BGLU A 45 1.176 9.315 3.162 0.68 18.64 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
376 ANISOU 50 CB BGLU A 45 1624 1733 3725 609 -404 -391 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
377 ATOM 51 CG AGLU A 45 2.733 9.687 3.270 0.32 22.12 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
378 ANISOU 51 CG AGLU A 45 1515 2303 4588 862 -624 -722 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
379 ATOM 52 CG BGLU A 45 2.481 9.337 3.885 0.68 22.98 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
380 ANISOU 52 CG BGLU A 45 2005 2152 4573 623 -974 -198 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
381 ATOM 53 CD AGLU A 45 3.283 10.601 2.197 0.32 24.22 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
382 ANISOU 53 CD AGLU A 45 822 3188 5192 721 478 -856 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
383 ATOM 54 CD BGLU A 45 2.602 9.189 5.371 0.68 24.63 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
384 ANISOU 54 CD BGLU A 45 1880 3125 4355 -20 -859 -632 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
385 ATOM 55 OE1AGLU A 45 3.359 10.202 1.014 0.32 26.48 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
386 ANISOU 55 OE1AGLU A 45 1694 3178 5189 527 429 -783 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
387 ATOM 56 OE1BGLU A 45 3.806 9.109 5.768 0.68 34.43 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
388 ANISOU 56 OE1BGLU A 45 1677 6793 4611 -244 -703 427 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
389 ATOM 57 OE2AGLU A 45 3.672 11.747 2.509 0.32 37.15 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
390 ANISOU 57 OE2AGLU A 45 4226 4450 5439 -1644 2631 -1597 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
391 ATOM 58 OE2BGLU A 45 1.631 9.146 6.155 0.68 25.44 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
392 ANISOU 58 OE2BGLU A 45 1485 2812 5368 483 -697 1865 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
393 ATOM 59 H GLU A 45 0.299 10.377 5.221 1.00 17.03 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
394 ATOM 60 HA GLU A 45 0.900 11.397 2.858 1.00 17.61 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
395 ATOM 61 HB2AGLU A 45 0.978 8.739 3.775 0.32 21.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
396 ATOM 62 HB2BGLU A 45 0.626 8.611 3.538 0.68 22.37 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
397 ATOM 63 HB3AGLU A 45 1.108 8.972 2.229 0.32 21.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
398 ATOM 64 HB3BGLU A 45 1.342 9.093 2.232 0.68 22.37 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
399 ATOM 65 HG2AGLU A 45 2.869 10.102 4.136 0.32 26.55 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
400 ATOM 66 HG2BGLU A 45 3.024 8.635 3.493 0.68 27.57 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
401 ATOM 67 HG3AGLU A 45 3.231 8.855 3.260 0.32 26.55 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
402 ATOM 68 HG3BGLU A 45 2.908 10.177 3.656 0.68 27.57 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
403 ATOM 69 N ASP A 46 -1.896 9.799 2.874 1.00 12.11 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
404 ANISOU 69 N ASP A 46 1279 1243 2082 341 -211 -296 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
405 ATOM 70 CA ASP A 46 -3.141 9.714 2.166 1.00 10.88 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
406 ANISOU 70 CA ASP A 46 1305 1239 1589 298 -223 -329 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
407 ATOM 71 C ASP A 46 -3.813 11.069 2.039 1.00 11.05 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
408 ANISOU 71 C ASP A 46 1186 1186 1827 75 -105 -300 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
409 ATOM 72 O ASP A 46 -4.427 11.338 1.008 1.00 11.12 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
410 ANISOU 72 O ASP A 46 1198 1316 1710 152 -117 -235 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
411 ATOM 73 CB ASP A 46 -4.089 8.712 2.784 1.00 13.77 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
412 ANISOU 73 CB ASP A 46 1616 1329 2287 -18 -161 -389 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
413 ATOM 74 CG ASP A 46 -3.756 7.247 2.650 1.00 17.09 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
414 ANISOU 74 CG ASP A 46 1975 1462 3057 -57 -621 -183 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
415 ATOM 75 OD1 ASP A 46 -2.756 6.956 1.954 1.00 17.71 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
416 ANISOU 75 OD1 ASP A 46 2411 1369 2951 249 -446 -571 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
417 ATOM 76 OD2 ASP A 46 -4.457 6.356 3.206 1.00 18.74 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
418 ANISOU 76 OD2 ASP A 46 2465 1417 3238 129 -493 278 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
419 ATOM 77 H ASP A 46 -1.796 9.377 3.616 1.00 14.54 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
420 ATOM 78 HA ASP A 46 -2.939 9.403 1.258 1.00 13.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
421 ATOM 79 HB2 ASP A 46 -4.160 8.914 3.730 1.00 16.52 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
422 ATOM 80 HB3 ASP A 46 -4.966 8.853 2.395 1.00 16.52 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
423 ATOM 81 N PHE A 47 -3.781 11.874 3.069 1.00 10.47 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
424 ANISOU 81 N PHE A 47 1192 1109 1676 302 -163 -203 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
425 ATOM 82 CA PHE A 47 -4.405 13.193 2.985 1.00 10.68 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
426 ANISOU 82 CA PHE A 47 1221 1232 1606 148 -25 -292 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
427 ATOM 83 C PHE A 47 -3.816 14.004 1.865 1.00 9.99 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
428 ANISOU 83 C PHE A 47 1176 1089 1530 152 16 -341 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
429 ATOM 84 O PHE A 47 -4.518 14.627 1.083 1.00 10.21 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
430 ANISOU 84 O PHE A 47 1218 1230 1430 224 -26 -160 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
431 ATOM 85 CB PHE A 47 -4.194 13.907 4.356 1.00 10.38 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
432 ANISOU 85 CB PHE A 47 1316 1266 1362 160 -59 -191 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
433 ATOM 86 CG PHE A 47 -4.893 15.269 4.429 1.00 9.06 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
434 ANISOU 86 CG PHE A 47 1185 991 1265 104 32 -69 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
435 ATOM 87 CD1 PHE A 47 -4.378 16.375 3.845 1.00 9.66 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
436 ANISOU 87 CD1 PHE A 47 984 1352 1333 114 128 -24 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
437 ATOM 88 CD2 PHE A 47 -6.105 15.353 5.092 1.00 9.96 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
438 ANISOU 88 CD2 PHE A 47 1196 1108 1481 -21 56 16 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
439 ATOM 89 CE1 PHE A 47 -5.007 17.581 3.856 1.00 11.14 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
440 ANISOU 89 CE1 PHE A 47 1523 929 1782 33 191 -210 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
441 ATOM 90 CE2 PHE A 47 -6.762 16.537 5.120 1.00 11.60 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
442 ANISOU 90 CE2 PHE A 47 1407 1263 1737 193 355 -166 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
443 ATOM 91 CZ PHE A 47 -6.244 17.653 4.497 1.00 11.82 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
444 ANISOU 91 CZ PHE A 47 1459 1052 1980 199 207 -135 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
445 ATOM 92 H PHE A 47 -3.393 11.628 3.796 1.00 12.56 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
446 ATOM 93 HA PHE A 47 -5.366 13.082 2.827 1.00 12.82 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
447 ATOM 94 HB2 PHE A 47 -4.534 13.339 5.064 1.00 12.45 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
448 ATOM 95 HB3 PHE A 47 -3.244 14.031 4.505 1.00 12.45 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
449 ATOM 96 HD1 PHE A 47 -3.556 16.308 3.416 1.00 11.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
450 ATOM 97 HD2 PHE A 47 -6.464 14.606 5.512 1.00 11.96 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
451 ATOM 98 HE1 PHE A 47 -4.627 18.328 3.453 1.00 13.37 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
452 ATOM 99 HE2 PHE A 47 -7.575 16.599 5.568 1.00 13.92 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
453 ATOM 100 HZ PHE A 47 -6.719 18.453 4.503 1.00 14.18 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
454 ATOM 101 N LYS A 48 -2.443 14.021 1.810 1.00 11.01 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
455 ANISOU 101 N LYS A 48 1071 1214 1899 144 -2 -219 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
456 ATOM 102 CA LYS A 48 -1.810 14.768 0.755 1.00 11.52 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
457 ANISOU 102 CA LYS A 48 1216 1187 1975 164 20 -376 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
458 ATOM 103 C LYS A 48 -2.187 14.234 -0.636 1.00 12.18 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
459 ANISOU 103 C LYS A 48 1159 1342 2128 26 179 -259 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
460 ATOM 104 O LYS A 48 -2.343 15.008 -1.562 1.00 13.18 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
461 ANISOU 104 O LYS A 48 1609 1632 1769 139 187 -307 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
462 ATOM 105 CB LYS A 48 -0.294 14.743 0.906 1.00 16.55 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
463 ANISOU 105 CB LYS A 48 1325 2425 2539 -177 136 -568 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
464 ATOM 106 CG LYS A 48 0.503 15.489 -0.165 1.00 18.60 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
465 ANISOU 106 CG LYS A 48 1658 2749 2659 -491 -47 -240 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
466 ATOM 107 CD LYS A 48 2.005 15.460 0.014 1.00 28.97 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
467 ANISOU 107 CD LYS A 48 1553 3467 5986 -691 572 -1112 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
468 ATOM 108 CE LYS A 48 2.641 15.546 -1.374 1.00 42.35 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
469 ANISOU 108 CE LYS A 48 3407 4894 7792 -1097 2707 81 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
470 ATOM 109 NZ LYS A 48 4.124 15.435 -1.322 1.00 60.82 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
471 ANISOU 109 NZ LYS A 48 3511 7063 12535 278 3946 1307 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
472 ATOM 110 H LYS A 48 -1.973 13.597 2.392 1.00 13.22 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
473 ATOM 111 HA LYS A 48 -2.109 15.699 0.816 1.00 13.83 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
474 ATOM 112 HB2 LYS A 48 -0.069 15.122 1.771 1.00 19.86 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
475 ATOM 113 HB3 LYS A 48 -0.004 13.818 0.911 1.00 19.86 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
476 ATOM 114 HG2 LYS A 48 0.289 15.105 -1.030 1.00 22.32 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
477 ATOM 115 HG3 LYS A 48 0.212 16.414 -0.176 1.00 22.32 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
478 ATOM 116 HD2 LYS A 48 2.291 16.209 0.560 1.00 34.76 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
479 ATOM 117 HD3 LYS A 48 2.274 14.639 0.454 1.00 34.76 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
480 ATOM 118 HE2 LYS A 48 2.287 14.835 -1.930 1.00 50.82 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
481 ATOM 119 HE3 LYS A 48 2.399 16.392 -1.783 1.00 50.82 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
482 ATOM 120 HZ1 LYS A 48 4.452 15.449 -2.150 1.00 91.23 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
483 ATOM 121 HZ2 LYS A 48 4.351 14.671 -0.926 1.00 91.23 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
484 ATOM 122 HZ3 LYS A 48 4.457 16.119 -0.860 1.00 91.23 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
485 ATOM 123 N ALA A 49 -2.299 12.934 -0.784 1.00 11.63 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
486 ANISOU 123 N ALA A 49 1182 1336 1902 165 70 -489 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
487 ATOM 124 CA ALA A 49 -2.705 12.344 -2.049 1.00 12.53 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
488 ANISOU 124 CA ALA A 49 1367 1561 1831 235 258 -435 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
489 ATOM 125 C ALA A 49 -4.124 12.789 -2.416 1.00 12.02 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
490 ANISOU 125 C ALA A 49 1309 1523 1734 -98 213 -405 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
491 ATOM 126 O ALA A 49 -4.398 13.175 -3.567 1.00 12.87 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
492 ANISOU 126 O ALA A 49 1754 1436 1698 -39 -15 -130 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
493 ATOM 127 CB ALA A 49 -2.644 10.832 -1.966 1.00 14.66 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
494 ANISOU 127 CB ALA A 49 1590 1625 2353 327 1 -794 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
495 ATOM 128 H ALA A 49 -2.128 12.420 -0.116 1.00 13.96 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
496 ATOM 129 HA ALA A 49 -2.090 12.646 -2.749 1.00 15.03 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
497 ATOM 130 HB1 ALA A 49 -1.751 10.560 -1.742 1.00 21.98 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
498 ATOM 131 HB2 ALA A 49 -2.890 10.455 -2.814 1.00 21.98 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
499 ATOM 132 HB3 ALA A 49 -3.251 10.524 -1.290 1.00 21.98 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
500 ATOM 133 N VAL A 50 -5.037 12.699 -1.455 1.00 11.41 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
501 ANISOU 133 N VAL A 50 1156 1375 1806 14 141 -405 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
502 ATOM 134 CA VAL A 50 -6.464 13.034 -1.752 1.00 10.98 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
503 ANISOU 134 CA VAL A 50 1212 1545 1415 101 -63 -341 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
504 ATOM 135 C VAL A 50 -6.650 14.522 -2.043 1.00 11.31 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
505 ANISOU 135 C VAL A 50 1205 1411 1682 60 -22 -314 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
506 ATOM 136 O VAL A 50 -7.310 14.909 -3.025 1.00 13.19 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
507 ANISOU 136 O VAL A 50 1591 1816 1603 245 -246 -317 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
508 ATOM 137 CB VAL A 50 -7.374 12.556 -0.622 1.00 10.98 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
509 ANISOU 137 CB VAL A 50 1188 1320 1664 -60 -67 -294 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
510 ATOM 138 CG1 VAL A 50 -8.787 13.095 -0.797 1.00 12.38 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
511 ANISOU 138 CG1 VAL A 50 1141 1710 1854 -6 -51 -316 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
512 ATOM 139 CG2 VAL A 50 -7.406 11.011 -0.553 1.00 12.33 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
513 ANISOU 139 CG2 VAL A 50 1343 1503 1841 -36 -7 -257 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
514 ATOM 140 H VAL A 50 -4.808 12.448 -0.664 1.00 13.70 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
515 ATOM 141 HA VAL A 50 -6.719 12.543 -2.561 1.00 13.17 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
516 ATOM 142 HB VAL A 50 -7.017 12.895 0.225 1.00 13.18 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
517 ATOM 143 HG11 VAL A 50 -9.339 12.786 -0.074 1.00 18.57 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
518 ATOM 144 HG12 VAL A 50 -9.148 12.783 -1.630 1.00 18.57 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
519 ATOM 145 HG13 VAL A 50 -8.766 14.054 -0.797 1.00 18.57 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
520 ATOM 146 HG21 VAL A 50 -6.513 10.677 -0.441 1.00 18.50 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
521 ATOM 147 HG22 VAL A 50 -7.779 10.662 -1.366 1.00 18.50 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
522 ATOM 148 HG23 VAL A 50 -7.946 10.735 0.191 1.00 18.50 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
523 ATOM 149 N PHE A 51 -6.049 15.385 -1.223 1.00 10.46 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
524 ANISOU 149 N PHE A 51 997 1452 1526 85 69 -209 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
525 ATOM 150 CA PHE A 51 -6.345 16.806 -1.316 1.00 11.37 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
526 ANISOU 150 CA PHE A 51 1317 1400 1600 229 100 -253 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
527 ATOM 151 C PHE A 51 -5.283 17.627 -2.045 1.00 12.04 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
528 ANISOU 151 C PHE A 51 1356 1544 1674 94 43 -38 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
529 ATOM 152 O PHE A 51 -5.519 18.825 -2.256 1.00 13.30 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
530 ANISOU 152 O PHE A 51 1494 1848 1710 379 159 222 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
531 ATOM 153 CB PHE A 51 -6.535 17.397 0.137 1.00 10.44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
532 ANISOU 153 CB PHE A 51 1416 1200 1350 313 -8 -91 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
533 ATOM 154 CG PHE A 51 -7.796 16.781 0.760 1.00 10.73 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
534 ANISOU 154 CG PHE A 51 1122 1584 1370 421 0 -110 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
535 ATOM 155 CD1 PHE A 51 -9.033 17.184 0.302 1.00 11.39 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
536 ANISOU 155 CD1 PHE A 51 1289 1350 1689 259 -58 -202 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
537 ATOM 156 CD2 PHE A 51 -7.755 15.829 1.743 1.00 11.23 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
538 ANISOU 156 CD2 PHE A 51 1196 1399 1670 141 85 -74 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
539 ATOM 157 CE1 PHE A 51 -10.197 16.642 0.792 1.00 12.07 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
540 ANISOU 157 CE1 PHE A 51 1155 1356 2073 311 -87 -247 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
541 ATOM 158 CE2 PHE A 51 -8.921 15.248 2.276 1.00 11.64 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
542 ANISOU 158 CE2 PHE A 51 1224 1318 1881 262 104 -150 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
543 ATOM 159 CZ PHE A 51 -10.154 15.674 1.810 1.00 12.62 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
544 ANISOU 159 CZ PHE A 51 1150 1584 2062 223 214 -144 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
545 ATOM 160 H PHE A 51 -5.485 15.101 -0.639 1.00 12.55 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
546 ATOM 161 HA PHE A 51 -7.192 16.908 -1.798 1.00 13.64 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
547 ATOM 162 HB2 PHE A 51 -5.760 17.189 0.683 1.00 12.53 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
548 ATOM 163 HB3 PHE A 51 -6.625 18.362 0.092 1.00 12.53 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
549 ATOM 164 HD1 PHE A 51 -9.080 17.841 -0.355 1.00 13.67 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
550 ATOM 165 HD2 PHE A 51 -6.928 15.557 2.070 1.00 13.47 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
551 ATOM 166 HE1 PHE A 51 -11.017 16.916 0.448 1.00 14.48 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
552 ATOM 167 HE2 PHE A 51 -8.864 14.590 2.930 1.00 13.97 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
553 ATOM 168 HZ PHE A 51 -10.940 15.325 2.165 1.00 15.15 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
554 ATOM 169 N GLY A 52 -4.160 17.020 -2.398 1.00 12.05 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
555 ANISOU 169 N GLY A 52 1549 1541 1490 253 293 -22 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
556 ATOM 170 CA GLY A 52 -3.152 17.734 -3.159 1.00 13.16 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
557 ANISOU 170 CA GLY A 52 1624 1798 1576 184 258 -44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
558 ATOM 171 C GLY A 52 -2.336 18.749 -2.441 1.00 13.45 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
559 ANISOU 171 C GLY A 52 1729 1631 1751 166 751 -38 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
560 ATOM 172 O GLY A 52 -1.709 19.617 -3.072 1.00 15.73 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
561 ANISOU 172 O GLY A 52 2172 1921 1885 -104 923 231 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
562 ATOM 173 H GLY A 52 -4.028 16.200 -2.176 1.00 14.46 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
563 ATOM 174 HA2 GLY A 52 -2.545 17.079 -3.539 1.00 15.79 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
564 ATOM 175 HA3 GLY A 52 -3.595 18.177 -3.899 1.00 15.79 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
565 ATOM 176 N MET A 53 -2.324 18.667 -1.103 1.00 11.69 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
566 ANISOU 176 N MET A 53 1502 1297 1641 38 428 88 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
567 ATOM 177 CA MET A 53 -1.538 19.556 -0.264 1.00 11.76 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
568 ANISOU 177 CA MET A 53 1346 1415 1709 12 507 101 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
569 ATOM 178 C MET A 53 -1.479 18.929 1.119 1.00 10.80 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
570 ANISOU 178 C MET A 53 1181 1187 1735 123 431 39 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
571 ATOM 179 O MET A 53 -2.277 18.005 1.409 1.00 11.15 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
572 ANISOU 179 O MET A 53 1313 1267 1656 -11 305 43 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
573 ATOM 180 CB MET A 53 -2.109 20.972 -0.233 1.00 11.87 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
574 ANISOU 180 CB MET A 53 1486 1483 1539 122 375 106 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
575 ATOM 181 CG MET A 53 -3.419 21.070 0.538 1.00 11.04 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
576 ANISOU 181 CG MET A 53 1132 1344 1721 117 282 199 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
577 ATOM 182 SD MET A 53 -4.172 22.713 0.458 1.00 13.43 S
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
578 ANISOU 182 SD MET A 53 1755 1597 1749 462 508 327 S
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
579 ATOM 183 CE MET A 53 -4.809 22.707 -1.193 1.00 22.18 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
580 ANISOU 183 CE MET A 53 3005 3879 1544 1957 415 581 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
581 ATOM 184 H MET A 53 -2.803 18.061 -0.725 1.00 14.02 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
582 ATOM 185 HA MET A 53 -0.627 19.598 -0.625 1.00 14.12 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
583 ATOM 186 HB2 MET A 53 -1.459 21.566 0.174 1.00 14.24 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
584 ATOM 187 HB3 MET A 53 -2.257 21.273 -1.143 1.00 14.24 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
585 ATOM 188 HG2 MET A 53 -4.043 20.420 0.182 1.00 13.25 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
586 ATOM 189 HG3 MET A 53 -3.254 20.844 1.467 1.00 13.25 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
587 ATOM 190 HE1 MET A 53 -5.244 23.544 -1.371 1.00 33.27 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
588 ATOM 191 HE2 MET A 53 -5.442 21.991 -1.289 1.00 33.27 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
589 ATOM 192 HE3 MET A 53 -4.088 22.581 -1.814 1.00 33.27 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
590 ATOM 193 N THR A 54 -0.583 19.399 1.951 1.00 11.37 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
591 ANISOU 193 N THR A 54 1064 1194 2064 -14 342 102 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
592 ATOM 194 CA THR A 54 -0.515 18.886 3.302 1.00 11.16 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
593 ANISOU 194 CA THR A 54 967 1224 2050 18 108 135 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
594 ATOM 195 C THR A 54 -1.711 19.353 4.167 1.00 10.61 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
595 ANISOU 195 C THR A 54 984 1376 1670 -71 19 170 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
596 ATOM 196 O THR A 54 -2.378 20.346 3.858 1.00 10.26 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
597 ANISOU 196 O THR A 54 1059 1197 1643 60 105 193 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
598 ATOM 197 CB THR A 54 0.792 19.274 4.007 1.00 12.09 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
599 ANISOU 197 CB THR A 54 1018 1341 2237 -55 100 206 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
600 ATOM 198 OG1 THR A 54 0.813 20.708 4.039 1.00 12.97 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
601 ANISOU 198 OG1 THR A 54 1185 1312 2432 -138 -70 -65 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
602 ATOM 199 CG2 THR A 54 2.066 18.800 3.285 1.00 12.71 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
603 ANISOU 199 CG2 THR A 54 1036 1477 2315 141 86 245 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
604 ATOM 200 H THR A 54 -0.036 20.011 1.694 1.00 13.65 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
605 ATOM 201 HA THR A 54 -0.548 17.908 3.252 1.00 13.40 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
606 ATOM 202 HB THR A 54 0.787 18.925 4.923 1.00 14.51 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
607 ATOM 203 HG1 THR A 54 1.494 20.963 4.419 1.00 19.46 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
608 ATOM 204 HG21 THR A 54 2.838 19.071 3.787 1.00 19.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
609 ATOM 205 HG22 THR A 54 2.101 19.191 2.409 1.00 19.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
610 ATOM 206 HG23 THR A 54 2.053 17.843 3.208 1.00 19.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
611 ATOM 207 N ARG A 55 -1.894 18.683 5.279 1.00 12.21 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
612 ANISOU 207 N ARG A 55 1125 1464 2052 75 171 430 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
613 ATOM 208 CA ARG A 55 -2.838 19.161 6.294 1.00 12.16 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
614 ANISOU 208 CA ARG A 55 1029 1902 1690 51 35 338 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
615 ATOM 209 C ARG A 55 -2.564 20.589 6.726 1.00 13.13 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
616 ANISOU 209 C ARG A 55 1384 1652 1954 128 -134 371 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
617 ATOM 210 O ARG A 55 -3.492 21.364 6.897 1.00 13.08 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
618 ANISOU 210 O ARG A 55 1478 1965 1526 281 140 359 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
619 ATOM 211 CB ARG A 55 -2.783 18.306 7.535 1.00 14.52 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
620 ANISOU 211 CB ARG A 55 1645 1971 1899 119 18 623 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
621 ATOM 212 CG ARG A 55 -3.222 16.899 7.414 1.00 15.30 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
622 ANISOU 212 CG ARG A 55 1641 1802 2368 268 212 -95 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
623 ATOM 213 CD ARG A 55 -3.404 16.378 8.873 1.00 23.96 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
624 ANISOU 213 CD ARG A 55 3099 2824 3180 -841 -1322 1593 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
625 ATOM 214 NE ARG A 55 -3.607 14.954 8.600 1.00 19.70 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
626 ANISOU 214 NE ARG A 55 1829 3095 2562 -378 -343 1251 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
627 ATOM 215 CZ ARG A 55 -4.843 14.466 8.471 1.00 15.14 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
628 ANISOU 215 CZ ARG A 55 1734 2531 1486 -395 224 717 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
629 ATOM 216 NH1 ARG A 55 -5.934 15.224 8.609 1.00 16.45 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
630 ANISOU 216 NH1 ARG A 55 1916 2931 1403 -298 140 492 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
631 ATOM 217 NH2 ARG A 55 -4.926 13.186 8.190 1.00 19.85 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
632 ANISOU 217 NH2 ARG A 55 2931 2544 2066 -294 370 658 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
633 ATOM 218 H ARG A 55 -1.455 17.957 5.415 1.00 14.66 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
634 ATOM 219 HA ARG A 55 -3.744 19.115 5.924 1.00 14.60 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
635 ATOM 220 HB2 ARG A 55 -1.869 18.306 7.858 1.00 17.42 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
636 ATOM 221 HB3 ARG A 55 -3.328 18.731 8.216 1.00 17.42 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
637 ATOM 222 HG2 ARG A 55 -4.059 16.844 6.927 1.00 18.35 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
638 ATOM 223 HG3 ARG A 55 -2.555 16.373 6.946 1.00 18.35 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
639 ATOM 224 HD2 ARG A 55 -2.614 16.533 9.414 1.00 28.75 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
640 ATOM 225 HD3 ARG A 55 -4.176 16.776 9.305 1.00 28.75 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
641 ATOM 226 HE ARG A 55 -2.929 14.431 8.523 1.00 23.64 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
642 ATOM 227 HH11 ARG A 55 -6.714 14.876 8.514 1.00 19.74 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
643 ATOM 228 HH12 ARG A 55 -5.855 16.060 8.793 1.00 19.74 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
644 ATOM 229 HH21 ARG A 55 -5.696 12.816 8.091 1.00 23.82 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
645 ATOM 230 HH22 ARG A 55 -4.210 12.717 8.106 1.00 23.82 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
646 ATOM 231 N SER A 56 -1.281 20.890 6.924 1.00 14.12 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
647 ANISOU 231 N SER A 56 1280 2027 2058 19 -187 305 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
648 ATOM 232 CA SER A 56 -0.951 22.229 7.342 1.00 15.49 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
649 ANISOU 232 CA SER A 56 1477 2173 2236 -77 -474 145 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
650 ATOM 233 C SER A 56 -1.420 23.252 6.311 1.00 13.79 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
651 ANISOU 233 C SER A 56 1211 1811 2216 -27 197 14 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
652 ATOM 234 O SER A 56 -1.889 24.324 6.667 1.00 14.90 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
653 ANISOU 234 O SER A 56 1715 2086 1860 127 -182 -301 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
654 ATOM 235 CB ASER A 56 0.571 22.309 7.531 0.50 17.74 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
655 ANISOU 235 CB ASER A 56 1648 2419 2673 -334 -456 455 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
656 ATOM 236 CB BSER A 56 0.557 22.369 7.583 0.50 18.13 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
657 ANISOU 236 CB BSER A 56 1752 2435 2703 -378 -607 457 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
658 ATOM 237 OG ASER A 56 0.810 23.598 8.048 0.50 21.38 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
659 ANISOU 237 OG ASER A 56 1784 2251 4087 -349 -1152 524 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
660 ATOM 238 OG BSER A 56 1.327 22.445 6.402 0.50 23.31 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
661 ANISOU 238 OG BSER A 56 1776 3456 3623 -511 24 840 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
662 ATOM 239 H SER A 56 -0.666 20.301 6.805 1.00 16.95 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
663 ATOM 240 HA SER A 56 -1.390 22.414 8.198 1.00 18.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
664 ATOM 241 HB2ASER A 56 0.876 21.629 8.151 0.50 21.29 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
665 ATOM 242 HB2BSER A 56 0.716 23.168 8.110 0.50 21.76 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
666 ATOM 243 HB3ASER A 56 1.029 22.189 6.685 0.50 21.29 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
667 ATOM 244 HB3BSER A 56 0.861 21.609 8.104 0.50 21.76 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
668 ATOM 245 HG ASER A 56 0.568 24.161 7.503 0.50 32.07 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
669 ATOM 246 HG BSER A 56 1.212 21.767 5.957 0.50 34.96 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
670 ATOM 247 N ALA A 57 -1.183 22.971 5.033 1.00 12.87 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
671 ANISOU 247 N ALA A 57 1140 1549 2202 -102 120 -73 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
672 ATOM 248 CA ALA A 57 -1.605 23.886 3.988 1.00 12.33 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
673 ANISOU 248 CA ALA A 57 1161 1248 2276 -213 371 24 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
674 ATOM 249 C ALA A 57 -3.105 24.061 3.975 1.00 10.61 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
675 ANISOU 249 C ALA A 57 1191 1223 1618 -76 288 99 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
676 ATOM 250 O ALA A 57 -3.673 25.164 3.848 1.00 10.92 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
677 ANISOU 250 O ALA A 57 1465 1227 1457 -54 265 -12 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
678 ATOM 251 CB ALA A 57 -1.084 23.336 2.652 1.00 14.05 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
679 ANISOU 251 CB ALA A 57 1523 1350 2467 37 1033 93 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
680 ATOM 252 H ALA A 57 -0.776 22.242 4.825 1.00 15.45 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
681 ATOM 253 HA ALA A 57 -1.189 24.758 4.150 1.00 14.80 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
682 ATOM 254 HB1 ALA A 57 -0.130 23.238 2.695 1.00 21.08 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
683 ATOM 255 HB2 ALA A 57 -1.311 23.944 1.945 1.00 21.08 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
684 ATOM 256 HB3 ALA A 57 -1.485 22.481 2.479 1.00 21.08 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
685 ATOM 257 N PHE A 58 -3.776 22.887 4.030 1.00 9.79 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
686 ANISOU 257 N PHE A 58 1043 1215 1459 5 340 37 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
687 ATOM 258 CA PHE A 58 -5.252 22.895 3.948 1.00 9.13 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
688 ANISOU 258 CA PHE A 58 1044 1113 1313 54 84 159 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
689 ATOM 259 C PHE A 58 -5.890 23.701 5.055 1.00 9.25 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
690 ANISOU 259 C PHE A 58 985 1245 1284 -48 109 160 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
691 ATOM 260 O PHE A 58 -6.925 24.356 4.880 1.00 9.85 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
692 ANISOU 260 O PHE A 58 1071 1258 1412 30 134 67 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
693 ATOM 261 CB PHE A 58 -5.666 21.411 3.942 1.00 10.06 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
694 ANISOU 261 CB PHE A 58 1076 1215 1531 -5 234 122 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
695 ATOM 262 CG PHE A 58 -7.107 21.102 3.609 1.00 9.27 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
696 ANISOU 262 CG PHE A 58 1040 963 1518 118 -15 40 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
697 ATOM 263 CD1 PHE A 58 -8.105 20.966 4.543 1.00 10.72 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
698 ANISOU 263 CD1 PHE A 58 1153 1108 1813 117 148 78 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
699 ATOM 264 CD2 PHE A 58 -7.464 20.905 2.291 1.00 11.09 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
700 ANISOU 264 CD2 PHE A 58 1255 1272 1686 151 219 -44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
701 ATOM 265 CE1 PHE A 58 -9.381 20.583 4.185 1.00 10.92 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
702 ANISOU 265 CE1 PHE A 58 1121 1007 2019 164 54 75 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
703 ATOM 266 CE2 PHE A 58 -8.704 20.536 1.877 1.00 12.03 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
704 ANISOU 266 CE2 PHE A 58 1452 1313 1806 184 -294 -97 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
705 ATOM 267 CZ PHE A 58 -9.678 20.381 2.859 1.00 11.52 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
706 ANISOU 267 CZ PHE A 58 1238 1060 2081 139 -52 -75 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
707 ATOM 268 H PHE A 58 -3.349 22.146 4.112 1.00 11.74 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
708 ATOM 269 HA PHE A 58 -5.511 23.290 3.090 1.00 10.96 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
709 ATOM 270 HB2 PHE A 58 -5.104 20.944 3.304 1.00 12.07 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
710 ATOM 271 HB3 PHE A 58 -5.475 21.042 4.819 1.00 12.07 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
711 ATOM 272 HD1 PHE A 58 -7.916 21.136 5.438 1.00 12.87 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
712 ATOM 273 HD2 PHE A 58 -6.811 21.034 1.641 1.00 13.31 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
713 ATOM 274 HE1 PHE A 58 -10.034 20.463 4.836 1.00 13.10 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
714 ATOM 275 HE2 PHE A 58 -8.894 20.393 0.978 1.00 14.44 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
715 ATOM 276 HZ PHE A 58 -10.542 20.138 2.615 1.00 13.83 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
716 ATOM 277 N ALA A 59 -5.244 23.656 6.240 1.00 10.04 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
717 ANISOU 277 N ALA A 59 1149 1337 1331 0 -13 195 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
718 ATOM 278 CA ALA A 59 -5.744 24.329 7.395 1.00 10.25 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
719 ANISOU 278 CA ALA A 59 1247 1431 1215 -10 217 122 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
720 ATOM 279 C ALA A 59 -5.723 25.861 7.251 1.00 11.01 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
721 ANISOU 279 C ALA A 59 1270 1585 1328 -62 37 -16 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
722 ATOM 280 O ALA A 59 -6.357 26.577 8.032 1.00 12.39 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
723 ANISOU 280 O ALA A 59 1795 1582 1332 -71 201 -168 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
724 ATOM 281 CB ALA A 59 -4.972 23.872 8.630 1.00 13.23 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
725 ANISOU 281 CB ALA A 59 1727 1838 1461 116 3 53 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
726 ATOM 282 H ALA A 59 -4.511 23.211 6.300 1.00 12.05 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
727 ATOM 283 HA ALA A 59 -6.678 24.057 7.514 1.00 12.30 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
728 ATOM 284 HB1 ALA A 59 -5.005 22.914 8.692 1.00 19.84 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
729 ATOM 285 HB2 ALA A 59 -5.367 24.257 9.416 1.00 19.84 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
730 ATOM 286 HB3 ALA A 59 -4.057 24.156 8.559 1.00 19.84 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
731 ATOM 287 N ASN A 60 -4.988 26.375 6.256 1.00 10.39 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
732 ANISOU 287 N ASN A 60 1158 1370 1421 -125 1 -64 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
733 ATOM 288 CA ASN A 60 -4.994 27.808 5.959 1.00 10.37 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
734 ANISOU 288 CA ASN A 60 1303 1213 1423 -46 82 -59 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
735 ATOM 289 C ASN A 60 -6.159 28.264 5.073 1.00 10.26 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
736 ANISOU 289 C ASN A 60 1287 1208 1404 -162 198 -65 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
737 ATOM 290 O ASN A 60 -6.373 29.467 4.960 1.00 11.80 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
738 ANISOU 290 O ASN A 60 1419 1175 1888 -94 -80 -110 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
739 ATOM 291 CB ASN A 60 -3.666 28.243 5.304 1.00 12.22 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
740 ANISOU 291 CB ASN A 60 1397 1597 1649 -360 -46 -7 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
741 ATOM 292 CG ASN A 60 -2.454 28.172 6.214 1.00 13.56 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
742 ANISOU 292 CG ASN A 60 1490 2031 1632 -382 -57 491 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
743 ATOM 293 OD1 ASN A 60 -2.585 28.077 7.426 1.00 15.90 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
744 ANISOU 293 OD1 ASN A 60 1960 2319 1763 -584 -318 34 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
745 ATOM 294 ND2 ASN A 60 -1.230 28.311 5.673 1.00 18.68 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
746 ANISOU 294 ND2 ASN A 60 1714 3606 1779 -654 -222 -148 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
747 ATOM 295 H ASN A 60 -4.501 25.850 5.781 1.00 12.47 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
748 ATOM 296 HA ASN A 60 -5.071 28.284 6.812 1.00 12.44 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
749 ATOM 297 HB2 ASN A 60 -3.504 27.681 4.531 1.00 14.66 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
750 ATOM 298 HB3 ASN A 60 -3.761 29.155 4.989 1.00 14.66 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
751 ATOM 299 HD21 ASN A 60 -0.536 28.333 6.180 1.00 22.42 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
752 ATOM 300 HD22 ASN A 60 -1.142 28.377 4.820 1.00 22.42 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
753 ATOM 301 N LEU A 61 -6.887 27.345 4.495 1.00 9.60 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
754 ANISOU 301 N LEU A 61 1116 1023 1510 92 99 16 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
755 ATOM 302 CA LEU A 61 -8.007 27.710 3.663 1.00 9.74 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
756 ANISOU 302 CA LEU A 61 1120 1127 1454 -90 74 153 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
757 ATOM 303 C LEU A 61 -9.164 28.163 4.527 1.00 9.32 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
758 ANISOU 303 C LEU A 61 1153 1143 1247 -84 63 8 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
759 ATOM 304 O LEU A 61 -9.261 27.805 5.720 1.00 9.59 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
760 ANISOU 304 O LEU A 61 1189 1218 1237 -36 45 -46 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
761 ATOM 305 CB LEU A 61 -8.413 26.529 2.780 1.00 9.79 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
762 ANISOU 305 CB LEU A 61 1199 1110 1411 60 104 82 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
763 ATOM 306 CG LEU A 61 -7.357 25.989 1.846 1.00 10.35 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
764 ANISOU 306 CG LEU A 61 1164 1396 1372 47 111 -70 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
765 ATOM 307 CD1 LEU A 61 -7.851 24.720 1.202 1.00 12.71 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
766 ANISOU 307 CD1 LEU A 61 1557 1379 1894 71 280 -278 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
767 ATOM 308 CD2 LEU A 61 -6.996 27.006 0.785 1.00 12.89 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
768 ANISOU 308 CD2 LEU A 61 1643 1696 1558 -42 420 308 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
769 ATOM 309 H LEU A 61 -6.696 26.515 4.612 1.00 11.53 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
770 ATOM 310 HA LEU A 61 -7.737 28.454 3.086 1.00 11.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
771 ATOM 311 HB2 LEU A 61 -8.704 25.806 3.358 1.00 11.75 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
772 ATOM 312 HB3 LEU A 61 -9.178 26.799 2.248 1.00 11.75 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
773 ATOM 313 HG LEU A 61 -6.554 25.782 2.368 1.00 12.42 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
774 ATOM 314 HD11 LEU A 61 -7.178 24.381 0.607 1.00 19.07 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
775 ATOM 315 HD12 LEU A 61 -8.652 24.904 0.707 1.00 19.07 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
776 ATOM 316 HD13 LEU A 61 -8.036 24.067 1.881 1.00 19.07 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
777 ATOM 317 HD21 LEU A 61 -6.323 26.640 0.207 1.00 19.34 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
778 ATOM 318 HD22 LEU A 61 -6.659 27.801 1.206 1.00 19.34 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
779 ATOM 319 HD23 LEU A 61 -7.777 27.223 0.271 1.00 19.34 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
780 ATOM 320 N PRO A 62 -10.115 28.916 3.990 1.00 9.74 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
781 ANISOU 320 N PRO A 62 1322 1080 1300 19 143 29 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
782 ATOM 321 CA PRO A 62 -11.336 29.283 4.776 1.00 10.34 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
783 ANISOU 321 CA PRO A 62 1318 1057 1553 61 12 -51 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
784 ATOM 322 C PRO A 62 -12.003 28.053 5.327 1.00 9.20 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
785 ANISOU 322 C PRO A 62 1122 1027 1346 28 0 -71 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
786 ATOM 323 O PRO A 62 -12.008 26.973 4.692 1.00 9.21 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
787 ANISOU 323 O PRO A 62 1202 996 1302 58 66 -72 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
788 ATOM 324 CB PRO A 62 -12.232 30.000 3.749 1.00 11.24 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
789 ANISOU 324 CB PRO A 62 1419 1141 1710 144 -166 83 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
790 ATOM 325 CG PRO A 62 -11.268 30.542 2.728 1.00 12.26 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
791 ANISOU 325 CG PRO A 62 1655 1333 1669 107 -169 53 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
792 ATOM 326 CD PRO A 62 -10.183 29.493 2.629 1.00 11.33 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
793 ANISOU 326 CD PRO A 62 1815 1061 1430 35 77 81 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
794 ATOM 327 HA PRO A 62 -11.099 29.895 5.504 1.00 12.41 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
795 ATOM 328 HB2 PRO A 62 -12.855 29.379 3.340 1.00 13.49 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
796 ATOM 329 HB3 PRO A 62 -12.732 30.718 4.168 1.00 13.49 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
797 ATOM 330 HG2 PRO A 62 -11.707 30.666 1.872 1.00 14.71 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
798 ATOM 331 HG3 PRO A 62 -10.901 31.392 3.018 1.00 14.71 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
799 ATOM 332 HD2 PRO A 62 -10.415 28.815 1.976 1.00 13.60 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
800 ATOM 333 HD3 PRO A 62 -9.335 29.894 2.380 1.00 13.60 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
801 ATOM 334 N LEU A 63 -12.592 28.155 6.489 1.00 9.50 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
802 ANISOU 334 N LEU A 63 1233 1016 1360 7 23 -171 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
803 ATOM 335 CA LEU A 63 -13.206 26.991 7.099 1.00 9.47 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
804 ANISOU 335 CA LEU A 63 1162 1123 1311 39 33 -145 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
805 ATOM 336 C LEU A 63 -14.300 26.401 6.233 1.00 8.79 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
806 ANISOU 336 C LEU A 63 1197 925 1217 94 5 -109 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
807 ATOM 337 O LEU A 63 -14.426 25.176 6.137 1.00 9.47 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
808 ANISOU 337 O LEU A 63 1129 1183 1288 63 27 -83 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
809 ATOM 338 CB LEU A 63 -13.751 27.296 8.492 1.00 10.54 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
810 ANISOU 338 CB LEU A 63 1224 1403 1379 -116 188 -245 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
811 ATOM 339 CG LEU A 63 -12.724 27.848 9.475 1.00 12.34 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
812 ANISOU 339 CG LEU A 63 1553 1831 1304 -257 87 -227 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
813 ATOM 340 CD1 LEU A 63 -13.275 27.925 10.892 1.00 13.08 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
814 ANISOU 340 CD1 LEU A 63 1836 1835 1300 -57 243 -254 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
815 ATOM 341 CD2 LEU A 63 -11.427 27.034 9.480 1.00 16.11 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
816 ANISOU 341 CD2 LEU A 63 1718 2739 1664 392 -125 -155 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
817 ATOM 342 H LEU A 63 -12.616 28.914 6.892 1.00 11.40 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
818 ATOM 343 HA LEU A 63 -12.509 26.308 7.199 1.00 11.36 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
819 ATOM 344 HB2 LEU A 63 -14.473 27.938 8.406 1.00 12.65 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
820 ATOM 345 HB3 LEU A 63 -14.126 26.482 8.862 1.00 12.65 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
821 ATOM 346 HG LEU A 63 -12.502 28.760 9.192 1.00 14.81 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
822 ATOM 347 HD11 LEU A 63 -12.602 28.276 11.478 1.00 19.63 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
823 ATOM 348 HD12 LEU A 63 -13.529 27.047 11.184 1.00 19.63 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
824 ATOM 349 HD13 LEU A 63 -14.043 28.502 10.905 1.00 19.63 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
825 ATOM 350 HD21 LEU A 63 -11.074 26.989 8.588 1.00 24.16 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
826 ATOM 351 HD22 LEU A 63 -11.607 26.147 9.799 1.00 24.16 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
827 ATOM 352 HD23 LEU A 63 -10.786 27.457 10.056 1.00 24.16 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
828 ATOM 353 N TRP A 64 -15.143 27.213 5.632 1.00 9.45 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
829 ANISOU 353 N TRP A 64 1157 1017 1415 281 19 -170 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
830 ATOM 354 CA TRP A 64 -16.208 26.687 4.791 1.00 10.50 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
831 ANISOU 354 CA TRP A 64 1251 1174 1565 337 -234 -281 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
832 ATOM 355 C TRP A 64 -15.626 25.944 3.609 1.00 10.21 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
833 ANISOU 355 C TRP A 64 1136 1250 1493 300 -270 -203 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
834 ATOM 356 O TRP A 64 -16.223 24.978 3.104 1.00 11.74 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
835 ANISOU 356 O TRP A 64 1237 1384 1841 263 -192 -567 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
836 ATOM 357 CB ATRP A 64 -17.203 27.740 4.298 0.50 10.00 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
837 ANISOU 357 CB ATRP A 64 758 1344 1697 216 177 -292 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
838 ATOM 358 CB BTRP A 64 -17.069 27.881 4.303 0.50 12.24 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
839 ANISOU 358 CB BTRP A 64 1423 1068 2159 304 -501 -381 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
840 ATOM 359 CG ATRP A 64 -16.495 28.722 3.432 0.50 10.54 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
841 ANISOU 359 CG ATRP A 64 1228 877 1902 267 66 -52 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
842 ATOM 360 CG BTRP A 64 -18.028 28.187 5.428 0.50 15.02 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
843 ANISOU 360 CG BTRP A 64 1235 1675 2798 614 -420 -576 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
844 ATOM 361 CD1ATRP A 64 -15.961 29.930 3.767 0.50 12.24 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
845 ANISOU 361 CD1ATRP A 64 1351 1154 2145 198 -288 -85 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
846 ATOM 362 CD1BTRP A 64 -17.804 29.051 6.459 0.50 19.11 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
847 ANISOU 362 CD1BTRP A 64 1224 3192 2846 464 -376 -1160 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
848 ATOM 363 CD2ATRP A 64 -16.261 28.553 2.031 0.50 10.15 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
849 ANISOU 363 CD2ATRP A 64 903 1134 1820 286 -114 184 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
850 ATOM 364 CD2BTRP A 64 -19.325 27.637 5.647 0.50 16.49 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
851 ANISOU 364 CD2BTRP A 64 1252 1686 3327 648 -190 -651 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
852 ATOM 365 NE1ATRP A 64 -15.392 30.575 2.723 0.50 13.40 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
853 ANISOU 365 NE1ATRP A 64 1472 1382 2237 -404 -1261 843 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
854 ATOM 366 NE1BTRP A 64 -18.873 29.082 7.298 0.50 20.84 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
855 ANISOU 366 NE1BTRP A 64 1764 3141 3013 204 35 -1154 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
856 ATOM 367 CE2ATRP A 64 -15.569 29.707 1.620 0.50 10.95 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
857 ANISOU 367 CE2ATRP A 64 625 1415 2123 44 -219 509 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
858 ATOM 368 CE2BTRP A 64 -19.833 28.219 6.824 0.50 20.54 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
859 ANISOU 368 CE2BTRP A 64 2323 2747 2733 -406 172 -581 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
860 ATOM 369 CE3ATRP A 64 -16.576 27.519 1.130 0.50 9.52 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
861 ANISOU 369 CE3ATRP A 64 884 1031 1703 323 -218 281 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
862 ATOM 370 CE3BTRP A 64 -20.111 26.717 4.955 0.50 14.93 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
863 ANISOU 370 CE3BTRP A 64 1620 1916 2135 92 -414 259 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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864 ATOM 371 CZ2ATRP A 64 -15.175 29.851 0.272 0.50 12.61 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
865 ANISOU 371 CZ2ATRP A 64 798 1673 2320 393 -54 593 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
866 ATOM 372 CZ2BTRP A 64 -21.095 27.896 7.319 0.50 21.90 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
867 ANISOU 372 CZ2BTRP A 64 2083 2571 3666 14 508 -1130 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
868 ATOM 373 CZ3ATRP A 64 -16.177 27.684 -0.188 0.50 11.77 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
869 ANISOU 373 CZ3ATRP A 64 935 1857 1678 315 -182 419 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
870 ATOM 374 CZ3BTRP A 64 -21.357 26.393 5.442 0.50 18.44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
871 ANISOU 374 CZ3BTRP A 64 1860 2256 2890 -15 -22 -211 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
872 ATOM 375 CH2ATRP A 64 -15.491 28.839 -0.591 0.50 12.90 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
873 ANISOU 375 CH2ATRP A 64 1109 1921 1870 340 -155 626 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
874 ATOM 376 CH2BTRP A 64 -21.840 26.983 6.613 0.50 21.77 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
875 ANISOU 376 CH2BTRP A 64 2157 2201 3914 -136 552 -904 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
876 ATOM 377 H TRP A 64 -15.064 28.063 5.738 1.00 11.34 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
877 ATOM 378 HA TRP A 64 -16.710 26.038 5.327 1.00 12.60 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
878 ATOM 379 HB2ATRP A 64 -17.914 27.311 3.796 0.50 12.00 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
879 ATOM 380 HB2BTRP A 64 -16.509 28.650 4.114 0.50 14.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
880 ATOM 381 HB3ATRP A 64 -17.600 28.198 5.056 0.50 12.00 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
881 ATOM 382 HB3BTRP A 64 -17.555 27.643 3.498 0.50 14.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
882 ATOM 383 HD1ATRP A 64 -15.985 30.277 4.629 0.50 14.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
883 ATOM 384 HD1BTRP A 64 -17.027 29.549 6.573 0.50 22.94 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
884 ATOM 385 HE1ATRP A 64 -15.007 31.344 2.728 0.50 16.08 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
885 ATOM 386 HE1BTRP A 64 -18.939 29.562 8.009 0.50 25.01 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
886 ATOM 387 HE3ATRP A 64 -17.008 26.808 1.338 0.50 11.42 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
887 ATOM 388 HE3BTRP A 64 -19.794 26.323 4.170 0.50 17.92 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
888 ATOM 389 HZ2ATRP A 64 -14.704 30.687 0.053 0.50 15.13 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
889 ATOM 390 HZ2BTRP A 64 -21.376 28.311 8.114 0.50 26.28 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
890 ATOM 391 HZ3ATRP A 64 -16.321 27.149 -0.891 0.50 14.09 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
891 ATOM 392 HZ3BTRP A 64 -21.922 25.805 5.041 0.50 22.13 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
892 ATOM 393 HH2ATRP A 64 -15.193 29.066 -1.491 0.50 15.48 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
893 ATOM 394 HH2BTRP A 64 -22.669 26.795 6.981 0.50 26.12 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
894 ATOM 395 N LYS A 65 -14.485 26.386 3.133 1.00 9.91 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
895 ANISOU 395 N LYS A 65 1257 1031 1478 421 -278 -192 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
896 ATOM 396 CA LYS A 65 -13.841 25.745 1.965 1.00 10.39 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
897 ANISOU 396 CA LYS A 65 1422 1317 1207 397 -194 -36 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
898 ATOM 397 C LYS A 65 -13.236 24.415 2.342 1.00 9.37 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
899 ANISOU 397 C LYS A 65 1192 1070 1300 327 -54 -219 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
900 ATOM 398 O LYS A 65 -13.320 23.453 1.598 1.00 10.28 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
901 ANISOU 398 O LYS A 65 1259 1231 1415 230 -144 -317 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
902 ATOM 399 CB LYS A 65 -12.803 26.650 1.350 1.00 12.15 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
903 ANISOU 399 CB LYS A 65 2038 1167 1409 603 41 -6 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
904 ATOM 400 CG LYS A 65 -12.317 26.139 0.009 1.00 17.32 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
905 ANISOU 400 CG LYS A 65 3271 1407 1904 -199 788 -204 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
906 ATOM 401 CD LYS A 65 -11.808 27.209 -0.899 1.00 17.24 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
907 ANISOU 401 CD LYS A 65 2257 2202 2091 -137 403 238 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
908 ATOM 402 CE LYS A 65 -11.755 26.741 -2.342 1.00 16.79 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
909 ANISOU 402 CE LYS A 65 1676 2818 1886 351 176 450 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
910 ATOM 403 NZ LYS A 65 -11.214 27.823 -3.173 1.00 19.16 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
911 ANISOU 403 NZ LYS A 65 1601 3338 2339 124 118 1032 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
912 ATOM 404 H LYS A 65 -14.104 27.061 3.507 1.00 11.89 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
913 ATOM 405 HA LYS A 65 -14.534 25.581 1.292 1.00 12.46 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
914 ATOM 406 HB2 LYS A 65 -13.181 27.536 1.235 1.00 14.58 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
915 ATOM 407 HB3 LYS A 65 -12.048 26.725 1.954 1.00 14.58 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
916 ATOM 408 HG2 LYS A 65 -11.609 25.493 0.159 1.00 20.79 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
917 ATOM 409 HG3 LYS A 65 -13.048 25.677 -0.432 1.00 20.79 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
918 ATOM 410 HD2 LYS A 65 -12.385 27.985 -0.835 1.00 20.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
919 ATOM 411 HD3 LYS A 65 -10.919 27.473 -0.615 1.00 20.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
920 ATOM 412 HE2 LYS A 65 -11.190 25.956 -2.414 1.00 20.15 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
921 ATOM 413 HE3 LYS A 65 -12.646 26.506 -2.646 1.00 20.15 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
922 ATOM 414 HZ1 LYS A 65 -11.185 27.558 -4.022 1.00 28.73 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
923 ATOM 415 HZ2 LYS A 65 -10.393 28.026 -2.897 1.00 28.73 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
924 ATOM 416 HZ3 LYS A 65 -11.737 28.540 -3.103 1.00 28.73 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
925 ATOM 417 N GLN A 66 -12.615 24.338 3.537 1.00 9.21 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
926 ANISOU 417 N GLN A 66 1172 1004 1324 142 -141 -91 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
927 ATOM 418 CA GLN A 66 -12.147 23.037 4.030 1.00 8.51 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
928 ANISOU 418 CA GLN A 66 902 991 1340 236 -36 -89 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
929 ATOM 419 C GLN A 66 -13.313 22.060 4.108 1.00 9.44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
930 ANISOU 419 C GLN A 66 930 1113 1544 73 -3 -66 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
931 ATOM 420 O GLN A 66 -13.195 20.913 3.666 1.00 10.29 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
932 ANISOU 420 O GLN A 66 1113 956 1840 203 -153 -254 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
933 ATOM 421 CB GLN A 66 -11.539 23.190 5.397 1.00 8.91 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
934 ANISOU 421 CB GLN A 66 988 905 1492 81 -13 -70 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
935 ATOM 422 CG GLN A 66 -10.267 24.035 5.448 1.00 8.92 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
936 ANISOU 422 CG GLN A 66 1010 1091 1288 155 -10 0 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
937 ATOM 423 CD GLN A 66 -9.719 24.140 6.844 1.00 10.08 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
938 ANISOU 423 CD GLN A 66 1155 1269 1407 222 -131 36 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
939 ATOM 424 OE1 GLN A 66 -9.660 23.152 7.574 1.00 11.52 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
940 ANISOU 424 OE1 GLN A 66 1542 1347 1490 -44 -339 69 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
941 ATOM 425 NE2 GLN A 66 -9.276 25.342 7.220 1.00 10.66 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
942 ANISOU 425 NE2 GLN A 66 1355 1280 1417 148 -75 -95 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
943 ATOM 426 H GLN A 66 -12.493 25.048 4.007 1.00 11.06 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
944 ATOM 427 HA GLN A 66 -11.471 22.684 3.415 1.00 10.21 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
945 ATOM 428 HB2 GLN A 66 -12.199 23.590 5.985 1.00 10.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
946 ATOM 429 HB3 GLN A 66 -11.336 22.307 5.744 1.00 10.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
947 ATOM 430 HG2 GLN A 66 -9.597 23.639 4.870 1.00 10.70 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
948 ATOM 431 HG3 GLN A 66 -10.462 24.925 5.113 1.00 10.70 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
949 ATOM 432 HE21 GLN A 66 -8.932 25.449 8.001 1.00 12.80 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
950 ATOM 433 HE22 GLN A 66 -9.335 26.010 6.681 1.00 12.80 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
951 ATOM 434 N GLN A 67 -14.454 22.502 4.641 1.00 9.84 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
952 ANISOU 434 N GLN A 67 1092 951 1698 72 -12 -248 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
953 ATOM 435 CA GLN A 67 -15.624 21.639 4.734 1.00 11.02 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
954 ANISOU 435 CA GLN A 67 1153 1201 1832 -100 22 -298 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
955 ATOM 436 C GLN A 67 -16.060 21.194 3.342 1.00 11.50 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
956 ANISOU 436 C GLN A 67 977 1255 2139 287 -109 -448 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
957 ATOM 437 O GLN A 67 -16.327 20.021 3.104 1.00 13.37 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
958 ANISOU 437 O GLN A 67 1141 1391 2547 67 18 -781 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
959 ATOM 438 CB GLN A 67 -16.766 22.289 5.513 1.00 11.32 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
960 ANISOU 438 CB GLN A 67 1136 1338 1829 -113 143 -240 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
961 ATOM 439 CG GLN A 67 -17.964 21.373 5.639 1.00 12.17 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
962 ANISOU 439 CG GLN A 67 1260 1527 1838 -129 65 -54 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
963 ATOM 440 CD GLN A 67 -19.186 22.000 6.291 1.00 13.54 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
964 ANISOU 440 CD GLN A 67 1319 1648 2180 -49 253 127 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
965 ATOM 441 OE1 GLN A 67 -19.611 23.084 5.886 1.00 14.64 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
966 ANISOU 441 OE1 GLN A 67 1524 1811 2226 193 362 -86 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
967 ATOM 442 NE2 GLN A 67 -19.738 21.339 7.291 1.00 18.34 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
968 ANISOU 442 NE2 GLN A 67 1961 2772 2235 495 679 522 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
969 ATOM 443 H GLN A 67 -14.500 23.309 4.934 1.00 11.81 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
970 ATOM 444 HA GLN A 67 -15.355 20.835 5.226 1.00 13.22 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
971 ATOM 445 HB2 GLN A 67 -16.453 22.527 6.399 1.00 13.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
972 ATOM 446 HB3 GLN A 67 -17.035 23.105 5.063 1.00 13.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
973 ATOM 447 HG2 GLN A 67 -18.211 21.065 4.753 1.00 14.61 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
974 ATOM 448 HG3 GLN A 67 -17.704 20.595 6.156 1.00 14.61 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
975 ATOM 449 HE21 GLN A 67 -20.427 21.662 7.692 1.00 22.01 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
976 ATOM 450 HE22 GLN A 67 -19.409 20.585 7.542 1.00 22.01 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
977 ATOM 451 N HIS A 68 -16.173 22.129 2.419 1.00 11.54 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
978 ANISOU 451 N HIS A 68 987 1407 1992 288 -327 -488 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
979 ATOM 452 CA HIS A 68 -16.575 21.829 1.051 1.00 13.65 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
980 ANISOU 452 CA HIS A 68 1560 1374 2251 724 -785 -718 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
981 ATOM 453 C HIS A 68 -15.657 20.826 0.388 1.00 11.36 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
982 ANISOU 453 C HIS A 68 1363 1325 1628 374 -600 -348 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
983 ATOM 454 O HIS A 68 -16.107 19.875 -0.232 1.00 12.89 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
984 ANISOU 454 O HIS A 68 1389 1353 2157 511 -766 -602 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
985 ATOM 455 CB AHIS A 68 -16.497 23.122 0.219 0.50 14.97 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
986 ANISOU 455 CB AHIS A 68 1948 1673 2067 1022 -1107 -614 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
987 ATOM 456 CB BHIS A 68 -16.707 23.133 0.264 0.50 16.44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
988 ANISOU 456 CB BHIS A 68 2442 1494 2311 1067 -1071 -689 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
989 ATOM 457 CG AHIS A 68 -16.359 23.114 -1.272 0.50 13.66 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
990 ANISOU 457 CG AHIS A 68 1432 1562 2197 1045 -705 -415 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
991 ATOM 458 CG BHIS A 68 -17.493 22.690 -0.942 0.50 12.54 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
992 ANISOU 458 CG BHIS A 68 1069 1816 1880 914 -450 -211 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
993 ATOM 459 ND1AHIS A 68 -15.365 23.469 -2.137 0.50 15.94 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
994 ANISOU 459 ND1AHIS A 68 2235 1424 2396 563 -716 -269 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
995 ATOM 460 ND1BHIS A 68 -17.093 23.010 -2.214 0.50 13.78 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
996 ANISOU 460 ND1BHIS A 68 1672 1535 2030 794 47 -116 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
997 ATOM 461 CD2AHIS A 68 -17.324 22.633 -2.112 0.50 14.48 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
998 ANISOU 461 CD2AHIS A 68 2129 1731 1642 544 -748 77 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
999 ATOM 462 CD2BHIS A 68 -18.570 21.920 -1.103 0.50 12.31 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1000 ANISOU 462 CD2BHIS A 68 1563 1684 1430 630 -174 6 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
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1001 ATOM 463 CE1AHIS A 68 -15.662 23.286 -3.405 0.50 14.61 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1002 ANISOU 463 CE1AHIS A 68 2053 1287 2209 660 -525 -192 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1003 ATOM 464 CE1BHIS A 68 -17.963 22.488 -3.057 0.50 13.08 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1004 ANISOU 464 CE1BHIS A 68 1673 1828 1468 745 -290 222 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1005 ATOM 465 NE2AHIS A 68 -16.880 22.778 -3.393 0.50 15.16 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1006 ANISOU 465 NE2AHIS A 68 2518 1492 1749 260 -544 -76 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1007 ATOM 466 NE2BHIS A 68 -18.914 21.795 -2.396 0.50 15.49 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1008 ANISOU 466 NE2BHIS A 68 2114 2086 1687 450 -305 -219 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1009 ATOM 467 H HIS A 68 -16.002 22.945 2.632 1.00 13.85 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1010 ATOM 468 HA HIS A 68 -17.494 21.489 1.045 1.00 16.37 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1011 ATOM 469 HB2AHIS A 68 -17.296 23.633 0.422 0.50 17.96 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1012 ATOM 470 HB2BHIS A 68 -17.188 23.805 0.772 0.50 19.73 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1013 ATOM 471 HB3AHIS A 68 -15.747 23.631 0.565 0.50 17.96 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1014 ATOM 472 HB3BHIS A 68 -15.839 23.483 0.011 0.50 19.73 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1015 ATOM 473 HD1AHIS A 68 -14.609 23.785 -1.875 0.50 19.12 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1016 ATOM 474 HD1BHIS A 68 -16.397 23.469 -2.425 0.50 16.54 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1017 ATOM 475 HD2AHIS A 68 -18.141 22.270 -1.855 0.50 17.38 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1018 ATOM 476 HD2BHIS A 68 -19.029 21.517 -0.402 0.50 14.77 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1019 ATOM 477 HE1AHIS A 68 -15.132 23.473 -4.146 0.50 17.53 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1020 ATOM 478 HE1BHIS A 68 -17.926 22.585 -3.981 0.50 15.70 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1021 ATOM 479 N LEU A 69 -14.352 21.051 0.488 1.00 10.74 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1022 ANISOU 479 N LEU A 69 1380 1100 1599 438 -412 -356 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1023 ATOM 480 CA LEU A 69 -13.421 20.190 -0.208 1.00 11.10 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1024 ANISOU 480 CA LEU A 69 1497 1113 1607 479 -336 -308 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1025 ATOM 481 C LEU A 69 -13.465 18.791 0.349 1.00 10.64 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1026 ANISOU 481 C LEU A 69 1198 1148 1697 380 -370 -260 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1027 ATOM 482 O LEU A 69 -13.356 17.799 -0.399 1.00 11.34 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1028 ANISOU 482 O LEU A 69 1473 1140 1694 359 -356 -380 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1029 ATOM 483 CB LEU A 69 -11.991 20.784 -0.171 1.00 11.79 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1030 ANISOU 483 CB LEU A 69 1590 1336 1554 225 12 -257 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1031 ATOM 484 CG LEU A 69 -11.766 22.081 -0.982 1.00 13.93 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1032 ANISOU 484 CG LEU A 69 2426 1371 1495 395 72 -172 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
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diff changeset
1033 ATOM 485 CD1 LEU A 69 -10.417 22.707 -0.635 1.00 16.40 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1034 ANISOU 485 CD1 LEU A 69 2296 1351 2584 24 679 -89 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1035 ATOM 486 CD2 LEU A 69 -11.919 21.875 -2.459 1.00 19.45 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1036 ANISOU 486 CD2 LEU A 69 4112 1824 1454 440 304 7 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1037 ATOM 487 H LEU A 69 -14.062 21.705 0.965 1.00 12.88 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1038 ATOM 488 HA LEU A 69 -13.700 20.146 -1.146 1.00 13.32 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1039 ATOM 489 HB2 LEU A 69 -11.760 20.962 0.754 1.00 14.15 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1040 ATOM 490 HB3 LEU A 69 -11.375 20.111 -0.499 1.00 14.15 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1041 ATOM 491 HG LEU A 69 -12.459 22.717 -0.707 1.00 16.71 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1042 ATOM 492 HD11 LEU A 69 -10.351 22.819 0.316 1.00 24.60 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1043 ATOM 493 HD12 LEU A 69 -10.341 23.563 -1.064 1.00 24.60 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1044 ATOM 494 HD13 LEU A 69 -9.710 22.133 -0.939 1.00 24.60 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1045 ATOM 495 HD21 LEU A 69 -12.777 21.484 -2.640 1.00 29.17 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1046 ATOM 496 HD22 LEU A 69 -11.227 21.289 -2.773 1.00 29.17 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1047 ATOM 497 HD23 LEU A 69 -11.851 22.720 -2.908 1.00 29.17 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1048 ATOM 498 N LYS A 70 -13.601 18.672 1.652 1.00 10.01 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1049 ANISOU 498 N LYS A 70 965 1097 1741 251 -367 -314 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1050 ATOM 499 CA LYS A 70 -13.729 17.362 2.262 1.00 10.62 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1051 ANISOU 499 CA LYS A 70 1109 1159 1765 224 -148 -232 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1052 ATOM 500 C LYS A 70 -15.025 16.662 1.829 1.00 10.96 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1053 ANISOU 500 C LYS A 70 1261 1123 1780 122 -189 -243 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1054 ATOM 501 O LYS A 70 -15.037 15.495 1.424 1.00 12.56 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1055 ANISOU 501 O LYS A 70 1325 967 2479 135 -193 -441 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1056 ATOM 502 CB LYS A 70 -13.639 17.415 3.777 1.00 12.59 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1057 ANISOU 502 CB LYS A 70 1975 962 1846 -168 -293 -109 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1058 ATOM 503 CG LYS A 70 -12.235 17.727 4.232 1.00 13.98 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1059 ANISOU 503 CG LYS A 70 1868 1529 1915 8 -230 -256 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1060 ATOM 504 CD LYS A 70 -12.073 17.606 5.705 1.00 17.69 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1061 ANISOU 504 CD LYS A 70 2492 2172 2057 111 -376 -365 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1062 ATOM 505 CE LYS A 70 -10.973 16.780 6.229 1.00 26.68 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1063 ANISOU 505 CE LYS A 70 2324 4636 3177 331 -639 927 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1064 ATOM 506 NZ LYS A 70 -10.787 17.210 7.642 1.00 52.52 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1065 ANISOU 506 NZ LYS A 70 8506 9051 2399 -4612 -2455 2598 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1066 ATOM 507 H LYS A 70 -13.615 19.375 2.146 1.00 12.01 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1067 ATOM 508 HA LYS A 70 -12.981 16.816 1.943 1.00 12.74 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1068 ATOM 509 HB2 LYS A 70 -14.244 18.096 4.112 1.00 15.11 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1069 ATOM 510 HB3 LYS A 70 -13.914 16.562 4.146 1.00 15.11 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1070 ATOM 511 HG2 LYS A 70 -11.617 17.121 3.794 1.00 16.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1071 ATOM 512 HG3 LYS A 70 -12.007 18.631 3.962 1.00 16.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1072 ATOM 513 HD2 LYS A 70 -11.967 18.500 6.064 1.00 21.23 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1073 ATOM 514 HD3 LYS A 70 -12.903 17.252 6.063 1.00 21.23 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1074 ATOM 515 HE2 LYS A 70 -11.201 15.839 6.185 1.00 32.02 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1075 ATOM 516 HE3 LYS A 70 -10.162 16.928 5.717 1.00 32.02 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1076 ATOM 517 HZ1 LYS A 70 -10.127 16.739 8.010 1.00 78.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1077 ATOM 518 HZ2 LYS A 70 -11.540 17.071 8.095 1.00 78.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1078 ATOM 519 HZ3 LYS A 70 -10.582 18.075 7.664 1.00 78.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1079 ATOM 520 N LYS A 71 -16.152 17.368 1.871 1.00 12.18 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1080 ANISOU 520 N LYS A 71 1194 1163 2272 195 -105 -553 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1081 ATOM 521 CA LYS A 71 -17.421 16.759 1.466 1.00 14.09 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1082 ANISOU 521 CA LYS A 71 1272 1518 2565 80 -393 -760 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1083 ATOM 522 C LYS A 71 -17.394 16.353 -0.012 1.00 13.17 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1084 ANISOU 522 C LYS A 71 1215 1427 2359 205 -412 -585 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1085 ATOM 523 O LYS A 71 -17.958 15.323 -0.358 1.00 14.96 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1086 ANISOU 523 O LYS A 71 1479 1470 2733 188 -608 -664 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1087 ATOM 524 CB LYS A 71 -18.576 17.694 1.832 1.00 16.67 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1088 ANISOU 524 CB LYS A 71 1004 2014 3318 70 -139 -989 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1089 ATOM 525 CG LYS A 71 -18.752 17.719 3.380 1.00 20.57 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1090 ANISOU 525 CG LYS A 71 1847 2561 3409 223 -66 -1386 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1091 ATOM 526 CD LYS A 71 -19.956 18.416 3.933 1.00 24.81 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1092 ANISOU 526 CD LYS A 71 2155 2928 4345 192 511 -1444 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1093 ATOM 527 CE LYS A 71 -20.269 18.227 5.410 1.00 26.14 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1094 ANISOU 527 CE LYS A 71 2217 3367 4348 -105 564 -1706 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1095 ATOM 528 NZ LYS A 71 -21.650 18.772 5.665 1.00 24.54 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1096 ANISOU 528 NZ LYS A 71 1936 3432 3956 362 470 1306 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1097 ATOM 529 H LYS A 71 -16.135 18.185 2.137 1.00 14.62 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1098 ATOM 530 HA LYS A 71 -17.531 15.939 1.991 1.00 16.91 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1099 ATOM 531 HB2 LYS A 71 -18.389 18.589 1.509 1.00 20.01 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1100 ATOM 532 HB3 LYS A 71 -19.394 17.384 1.414 1.00 20.01 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1101 ATOM 533 HG2 LYS A 71 -18.769 16.801 3.693 1.00 24.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1102 ATOM 534 HG3 LYS A 71 -17.964 18.136 3.762 1.00 24.69 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1103 ATOM 535 HD2 LYS A 71 -19.850 19.366 3.771 1.00 29.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1104 ATOM 536 HD3 LYS A 71 -20.729 18.123 3.425 1.00 29.78 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1105 ATOM 537 HE2 LYS A 71 -20.234 17.285 5.641 1.00 31.37 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1106 ATOM 538 HE3 LYS A 71 -19.618 18.700 5.952 1.00 31.37 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1107 ATOM 539 HZ1 LYS A 71 -21.853 18.674 6.526 1.00 36.81 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1108 ATOM 540 HZ2 LYS A 71 -22.240 18.328 5.169 1.00 36.81 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1109 ATOM 541 HZ3 LYS A 71 -21.672 19.635 5.452 1.00 36.81 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1110 ATOM 542 N GLU A 72 -16.796 17.159 -0.860 1.00 13.47 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1111 ANISOU 542 N GLU A 72 1455 1285 2377 427 -622 -583 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1112 ATOM 543 CA GLU A 72 -16.701 16.806 -2.262 1.00 14.94 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1113 ANISOU 543 CA GLU A 72 2084 1485 2106 355 -868 -515 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1114 ATOM 544 C GLU A 72 -15.959 15.495 -2.475 1.00 13.89 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1115 ANISOU 544 C GLU A 72 1839 1248 2190 208 -532 -510 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1116 ATOM 545 O GLU A 72 -16.239 14.825 -3.474 1.00 17.05 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1117 ANISOU 545 O GLU A 72 2630 1464 2385 290 -946 -652 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1118 ATOM 546 CB GLU A 72 -16.025 17.916 -3.064 1.00 16.23 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1119 ANISOU 546 CB GLU A 72 2047 1439 2681 139 -418 -537 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1120 ATOM 547 CG GLU A 72 -16.872 19.144 -3.377 1.00 21.33 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1121 ANISOU 547 CG GLU A 72 2861 1681 3562 301 -1494 -337 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1122 ATOM 548 CD GLU A 72 -18.054 18.817 -4.263 1.00 25.01 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1123 ANISOU 548 CD GLU A 72 3141 2525 3835 682 -1787 -1316 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1124 ATOM 549 OE1 GLU A 72 -19.258 19.050 -3.887 1.00 29.61 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1125 ANISOU 549 OE1 GLU A 72 2887 3908 4456 1140 -1911 -1749 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1126 ATOM 550 OE2 GLU A 72 -17.820 18.304 -5.393 1.00 26.68 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1127 ANISOU 550 OE2 GLU A 72 3574 3220 3344 726 -1449 -827 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1128 ATOM 551 H GLU A 72 -16.459 17.899 -0.581 1.00 16.16 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1129 ATOM 552 HA GLU A 72 -17.611 16.697 -2.607 1.00 17.92 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1130 ATOM 553 HB2 GLU A 72 -15.240 18.208 -2.575 1.00 19.48 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1131 ATOM 554 HB3 GLU A 72 -15.719 17.539 -3.904 1.00 19.48 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1132 ATOM 555 HG2 GLU A 72 -17.193 19.528 -2.546 1.00 25.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1133 ATOM 556 HG3 GLU A 72 -16.319 19.808 -3.817 1.00 25.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1134 ATOM 557 N LYS A 73 -15.043 15.139 -1.589 1.00 12.94 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1135 ANISOU 557 N LYS A 73 1785 1217 1915 255 -435 -465 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1136 ATOM 558 CA LYS A 73 -14.244 13.928 -1.666 1.00 13.02 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1137 ANISOU 558 CA LYS A 73 1802 1214 1931 341 -104 -559 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1138 ATOM 559 C LYS A 73 -14.885 12.823 -0.810 1.00 13.18 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1139 ANISOU 559 C LYS A 73 1502 1084 2423 188 -108 -591 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1140 ATOM 560 O LYS A 73 -14.334 11.732 -0.639 1.00 13.71 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1141 ANISOU 560 O LYS A 73 1578 1216 2415 168 -212 -546 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1142 ATOM 561 CB LYS A 73 -12.790 14.191 -1.279 1.00 13.44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1143 ANISOU 561 CB LYS A 73 1739 1322 2046 0 -244 -409 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1144 ATOM 562 CG LYS A 73 -11.929 15.017 -2.210 1.00 15.18 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1145 ANISOU 562 CG LYS A 73 2010 1738 2018 333 130 -260 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1146 ATOM 563 CD LYS A 73 -11.554 14.311 -3.480 1.00 18.87 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1147 ANISOU 563 CD LYS A 73 2918 1798 2452 43 339 -523 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1148 ATOM 564 CE LYS A 73 -10.653 15.125 -4.414 1.00 17.92 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1149 ANISOU 564 CE LYS A 73 2511 2632 1665 710 147 -117 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1150 ATOM 565 NZ LYS A 73 -11.353 16.257 -5.013 1.00 21.98 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1151 ANISOU 565 NZ LYS A 73 3600 2230 2522 580 -276 -145 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1152 ATOM 566 H LYS A 73 -14.910 15.663 -0.919 1.00 15.53 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1153 ATOM 567 HA LYS A 73 -14.254 13.625 -2.598 1.00 15.62 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1154 ATOM 568 HB2 LYS A 73 -12.790 14.628 -0.413 1.00 16.13 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1155 ATOM 569 HB3 LYS A 73 -12.356 13.331 -1.163 1.00 16.13 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1156 ATOM 570 HG2 LYS A 73 -12.406 15.831 -2.435 1.00 18.21 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1157 ATOM 571 HG3 LYS A 73 -11.118 15.271 -1.742 1.00 18.21 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1158 ATOM 572 HD2 LYS A 73 -11.099 13.485 -3.252 1.00 22.64 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1159 ATOM 573 HD3 LYS A 73 -12.365 14.078 -3.957 1.00 22.64 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1160 ATOM 574 HE2 LYS A 73 -9.889 15.452 -3.913 1.00 21.50 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1161 ATOM 575 HE3 LYS A 73 -10.322 14.547 -5.119 1.00 21.50 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1162 ATOM 576 HZ1 LYS A 73 -10.799 16.695 -5.555 1.00 32.97 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1163 ATOM 577 HZ2 LYS A 73 -11.635 16.805 -4.371 1.00 32.97 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1164 ATOM 578 HZ3 LYS A 73 -12.051 15.961 -5.479 1.00 32.97 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1165 ATOM 579 N GLY A 74 -16.077 13.044 -0.279 1.00 14.34 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1166 ANISOU 579 N GLY A 74 1384 1178 2887 12 -170 -629 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1167 ATOM 580 CA GLY A 74 -16.752 12.057 0.531 1.00 15.94 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1168 ANISOU 580 CA GLY A 74 1172 1435 3450 30 109 -587 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1169 ATOM 581 C GLY A 74 -16.220 11.817 1.937 1.00 16.82 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1170 ANISOU 581 C GLY A 74 1698 1408 3286 237 381 -363 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1171 ATOM 582 O GLY A 74 -16.577 10.749 2.485 1.00 19.51 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1172 ANISOU 582 O GLY A 74 2547 1627 3237 -208 955 -534 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1173 ATOM 583 H GLY A 74 -16.462 13.799 -0.422 1.00 17.21 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1174 ATOM 584 HA2 GLY A 74 -17.683 12.317 0.605 1.00 19.13 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1175 ATOM 585 HA3 GLY A 74 -16.728 11.212 0.054 1.00 19.13 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1176 ATOM 586 N LEU A 75 -15.494 12.793 2.472 1.00 15.06 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1177 ANISOU 586 N LEU A 75 1692 1566 2464 21 597 -389 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1178 ATOM 587 CA LEU A 75 -14.840 12.798 3.791 1.00 17.22 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1179 ANISOU 587 CA LEU A 75 2589 1876 2079 158 695 107 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1180 ATOM 588 C LEU A 75 -15.429 13.866 4.700 1.00 21.12 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1181 ANISOU 588 C LEU A 75 3802 2201 2023 441 624 -5 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1182 ATOM 589 O LEU A 75 -16.185 14.761 4.254 1.00 29.19 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1183 ANISOU 589 O LEU A 75 4912 3147 3030 1847 505 -78 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1184 ATOM 590 CB LEU A 75 -13.307 12.989 3.652 1.00 16.33 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1185 ANISOU 590 CB LEU A 75 2552 1625 2025 -305 -234 125 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1186 ATOM 591 CG LEU A 75 -12.603 11.879 2.875 1.00 18.34 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1187 ANISOU 591 CG LEU A 75 1390 1882 3695 -33 -170 -17 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1188 ATOM 592 CD1 LEU A 75 -11.302 12.226 2.169 1.00 19.26 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1189 ANISOU 592 CD1 LEU A 75 2536 2773 2011 -297 109 -83 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1190 ATOM 593 CD2 LEU A 75 -12.235 10.754 3.868 1.00 19.94 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1191 ANISOU 593 CD2 LEU A 75 2472 1659 3447 -40 560 -44 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
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parents:
diff changeset
1192 ATOM 594 H LEU A 75 -15.396 13.501 1.994 1.00 18.07 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1193 ATOM 595 HA LEU A 75 -14.998 11.926 4.209 1.00 20.67 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1194 ATOM 596 HB2 LEU A 75 -13.138 13.834 3.208 1.00 19.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1195 ATOM 597 HB3 LEU A 75 -12.919 13.041 4.540 1.00 19.59 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1196 ATOM 598 HG LEU A 75 -13.230 11.517 2.214 1.00 22.00 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1197 ATOM 599 HD11 LEU A 75 -10.980 11.456 1.694 1.00 28.90 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1198 ATOM 600 HD12 LEU A 75 -10.648 12.498 2.817 1.00 28.90 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1199 ATOM 601 HD13 LEU A 75 -11.456 12.943 1.549 1.00 28.90 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1200 ATOM 602 HD21 LEU A 75 -13.017 10.492 4.360 1.00 29.92 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1201 ATOM 603 HD22 LEU A 75 -11.565 11.072 4.478 1.00 29.92 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1202 ATOM 604 HD23 LEU A 75 -11.893 9.999 3.384 1.00 29.92 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1203 ATOM 605 N PHE A 76 -15.104 13.794 5.989 1.00 23.71 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1204 ANISOU 605 N PHE A 76 3139 3657 2213 815 336 -640 N
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1205 ATOM 606 CA PHE A 76 -15.675 14.558 7.079 1.00 27.04 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1206 ANISOU 606 CA PHE A 76 3559 4436 2279 349 659 -1209 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1207 ATOM 607 C PHE A 76 -14.598 15.451 7.691 1.00 25.07 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1208 ANISOU 607 C PHE A 76 3127 3416 2984 1248 -117 -971 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1209 ATOM 608 O PHE A 76 -13.476 14.934 7.600 1.00 28.87 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1210 ANISOU 608 O PHE A 76 3157 4601 3213 1160 471 -1205 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1211 ATOM 609 CB APHE A 76 -16.178 13.661 8.210 0.68 29.30 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1212 ANISOU 609 CB APHE A 76 3638 4568 2929 816 1343 -911 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1213 ATOM 610 CB BPHE A 76 -16.210 13.722 8.218 0.32 30.91 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1214 ANISOU 610 CB BPHE A 76 3656 5107 2980 543 1286 -792 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1215 ATOM 611 CG APHE A 76 -17.354 12.794 7.799 0.68 31.85 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1216 ANISOU 611 CG APHE A 76 3576 5439 3085 434 1149 -324 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1217 ATOM 612 CG BPHE A 76 -17.230 12.626 8.167 0.32 28.96 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1218 ANISOU 612 CG BPHE A 76 3336 5237 2430 617 1273 -612 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1219 ATOM 613 CD1APHE A 76 -17.394 11.455 8.145 0.68 30.32 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1220 ANISOU 613 CD1APHE A 76 3350 5738 2434 -175 1065 60 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1221 ATOM 614 CD1BPHE A 76 -16.821 11.302 8.294 0.32 28.99 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1222 ANISOU 614 CD1BPHE A 76 3459 5303 2253 385 516 243 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1223 ATOM 615 CD2APHE A 76 -18.380 13.356 7.069 0.68 41.04 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1224 ANISOU 615 CD2APHE A 76 5614 6177 3801 -645 -780 843 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1225 ATOM 616 CD2BPHE A 76 -18.585 12.858 8.009 0.32 29.24 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1226 ANISOU 616 CD2BPHE A 76 3412 5629 2069 688 1193 -300 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1227 ATOM 617 CE1APHE A 76 -18.469 10.676 7.769 0.68 37.01 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1228 ANISOU 617 CE1APHE A 76 4935 6240 2887 -610 -655 34 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1229 ATOM 618 CE1BPHE A 76 -17.696 10.238 8.273 0.32 28.31 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1230 ANISOU 618 CE1BPHE A 76 3754 5511 1492 177 -1151 1398 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1231 ATOM 619 CE2APHE A 76 -19.460 12.579 6.673 0.68 38.95 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1232 ANISOU 619 CE2APHE A 76 5066 6286 3446 -579 -144 487 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1233 ATOM 620 CE2BPHE A 76 -19.479 11.803 7.999 0.32 31.57 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1234 ANISOU 620 CE2BPHE A 76 3522 5884 2589 497 -499 4 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1235 ATOM 621 CZ APHE A 76 -19.483 11.245 7.022 0.68 36.92 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1236 ANISOU 621 CZ APHE A 76 4614 6053 3361 -236 -344 36 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1237 ATOM 622 CZ BPHE A 76 -19.056 10.494 8.140 0.32 31.21 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1238 ANISOU 622 CZ BPHE A 76 3584 5825 2451 276 -305 262 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1239 ATOM 623 OXT PHE A 76 -14.897 16.487 8.302 1.00 32.53 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1240 ANISOU 623 OXT PHE A 76 3505 2634 6223 305 1176 -1453 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1241 ATOM 624 H PHE A 76 -14.488 13.231 6.197 1.00 28.46 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1242 ATOM 625 HA PHE A 76 -16.411 15.111 6.744 1.00 32.45 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1243 ATOM 626 HB2APHE A 76 -15.452 13.089 8.506 0.68 35.16 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1244 ATOM 627 HB2BPHE A 76 -15.428 13.323 8.630 0.32 37.09 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1245 ATOM 628 HB3APHE A 76 -16.442 14.216 8.960 0.68 35.16 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1246 ATOM 629 HB3BPHE A 76 -16.555 14.360 8.862 0.32 37.09 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1247 ATOM 630 HD1APHE A 76 -16.697 11.080 8.633 0.68 36.39 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1248 ATOM 631 HD1BPHE A 76 -15.913 11.126 8.398 0.32 34.79 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1249 ATOM 632 HD2APHE A 76 -18.348 14.257 6.841 0.68 49.24 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1250 ATOM 633 HD2BPHE A 76 -18.896 13.729 7.908 0.32 35.09 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1251 ATOM 634 HE1APHE A 76 -18.511 9.780 8.015 0.68 44.41 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1252 ATOM 635 HE1BPHE A 76 -17.383 9.365 8.347 0.32 33.98 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1253 ATOM 636 HE2APHE A 76 -20.156 12.952 6.182 0.68 46.74 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1254 ATOM 637 HE2BPHE A 76 -20.387 11.978 7.895 0.32 37.88 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1255 ATOM 638 HZ APHE A 76 -20.197 10.716 6.747 0.68 44.31 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1256 ATOM 639 HZ BPHE A 76 -19.671 9.797 8.146 0.32 37.46 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1257 TER 640 PHE A 76
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1258 HETATM 641 S ASO4 A 77 -9.081 13.780 7.257 0.50 25.43 S
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1259 ANISOU 641 S ASO4 A 77 3170 3949 2544 -236 768 303 S
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1260 HETATM 642 S BSO4 A 77 -9.776 12.835 6.874 0.50 27.31 S
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1261 ANISOU 642 S BSO4 A 77 3754 4351 2271 -337 609 -894 S
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1262 HETATM 643 O1 ASO4 A 77 -9.112 13.700 5.768 0.50 23.54 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1263 ANISOU 643 O1 ASO4 A 77 3838 2873 2232 -775 560 30 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1264 HETATM 644 O1 BSO4 A 77 -10.255 11.522 7.196 0.50 17.83 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1265 ANISOU 644 O1 BSO4 A 77 1882 3783 1109 118 35 -739 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1266 HETATM 645 O2 ASO4 A 77 -7.901 12.925 7.633 0.50 18.20 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1267 ANISOU 645 O2 ASO4 A 77 2001 3259 1654 -1162 887 -835 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1268 HETATM 646 O2 BSO4 A 77 -10.778 13.905 7.102 0.50 22.82 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1269 ANISOU 646 O2 BSO4 A 77 4056 3557 1059 -425 571 -285 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1270 HETATM 647 O3 ASO4 A 77 -10.525 13.790 7.474 0.50 22.93 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1271 ANISOU 647 O3 ASO4 A 77 2974 2319 3421 -287 810 -620 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1272 HETATM 648 O3 BSO4 A 77 -9.643 13.033 5.432 0.50 18.27 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1273 ANISOU 648 O3 BSO4 A 77 2124 2776 2043 -836 224 -790 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1274 HETATM 649 O4 ASO4 A 77 -8.651 15.091 7.688 0.50 19.18 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1275 ANISOU 649 O4 ASO4 A 77 1217 4266 1805 150 -371 -208 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1276 HETATM 650 O4 BSO4 A 77 -8.493 12.860 7.594 0.50 23.74 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1277 ANISOU 650 O4 BSO4 A 77 4399 2403 2220 -1045 -127 505 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1278 HETATM 651 C AACT A 80 -14.897 33.444 4.737 0.33 27.92 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1279 ANISOU 651 C AACT A 80 2845 1206 6557 -875 -3161 1370 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1280 HETATM 652 C BACT A 80 -14.417 31.170 6.909 0.33 6.79 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1281 ANISOU 652 C BACT A 80 1237 9 1336 467 -143 -182 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1282 HETATM 653 C CACT A 80 -14.541 31.029 6.875 0.33 11.39 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1283 ANISOU 653 C CACT A 80 2231 1251 847 -286 -237 -785 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1284 HETATM 654 O AACT A 80 -16.133 33.900 4.732 0.33 27.91 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1285 ANISOU 654 O AACT A 80 4486 1296 4823 1218 -3311 -46 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1286 HETATM 655 O BACT A 80 -13.190 30.815 7.378 0.33 11.99 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1287 ANISOU 655 O BACT A 80 2215 616 1722 578 -967 -505 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1288 HETATM 656 O CACT A 80 -14.988 32.240 6.845 0.33 19.65 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1289 ANISOU 656 O CACT A 80 3544 1277 2645 -446 -1071 225 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1290 HETATM 657 OXTAACT A 80 -14.133 33.893 3.875 0.33 35.31 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1291 ANISOU 657 OXTAACT A 80 4672 2533 6213 -423 -2822 2593 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1292 HETATM 658 OXTBACT A 80 -15.284 31.160 7.804 0.33 20.00 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1293 ANISOU 658 OXTBACT A 80 2609 2804 2187 -335 723 -962 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1294 HETATM 659 OXTCACT A 80 -13.343 30.791 7.070 0.33 19.82 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1295 ANISOU 659 OXTCACT A 80 2090 2843 2597 -161 711 -681 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1296 HETATM 660 CH3AACT A 80 -14.420 32.560 5.853 0.33 18.85 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1297 ANISOU 660 CH3AACT A 80 1496 931 4734 5 -1333 605 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1298 HETATM 661 CH3BACT A 80 -14.847 30.250 5.756 0.33 6.83 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1299 ANISOU 661 CH3BACT A 80 897 450 1248 173 -221 70 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1300 HETATM 662 CH3CACT A 80 -15.558 29.900 7.061 0.33 12.63 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1301 ANISOU 662 CH3CACT A 80 2071 915 1811 192 53 -648 C
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1302 HETATM 663 H1 AACT A 80 -15.162 32.329 6.417 0.33 28.27 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1303 HETATM 664 H1 BACT A 80 -14.166 30.245 5.079 0.33 10.24 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1304 HETATM 665 H1 CACT A 80 -16.439 30.228 6.866 0.33 18.94 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1305 HETATM 666 H2 AACT A 80 -13.758 33.025 6.370 0.33 28.27 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1306 HETATM 667 H2 BACT A 80 -15.670 30.571 5.380 0.33 10.24 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1307 HETATM 668 H2 CACT A 80 -15.527 29.586 7.967 0.33 18.94 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1308 HETATM 669 H3 AACT A 80 -14.036 31.760 5.486 0.33 28.27 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1309 HETATM 670 H3 BACT A 80 -14.974 29.358 6.089 0.33 10.24 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1310 HETATM 671 H3 CACT A 80 -15.347 29.177 6.465 0.33 18.94 H
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1311 HETATM 672 O BHOH A1001 -0.554 5.878 4.297 0.67 25.60 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1312 ANISOU 672 O BHOH A1001 3421 2666 3641 565 683 -1035 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1313 HETATM 673 O AHOH A1002 -11.596 30.458 7.935 0.33 21.00 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1314 ANISOU 673 O AHOH A1002 2769 2670 2540 -121 337 -366 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1315 HETATM 674 O BHOH A1002 -15.095 33.298 1.814 0.67 21.29 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1316 ANISOU 674 O BHOH A1002 2944 2360 2783 -87 85 -258 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1317 HETATM 675 O HOH A1003 0.820 18.873 7.485 1.00 17.94 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1318 ANISOU 675 O HOH A1003 1509 2574 2734 370 -267 379 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1319 HETATM 676 O HOH A1004 -14.093 23.273 8.266 1.00 15.23 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1320 ANISOU 676 O HOH A1004 2015 1884 1886 -11 -146 265 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1321 HETATM 677 O HOH A1005 -9.689 18.844 -3.488 1.00 19.88 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1322 ANISOU 677 O HOH A1005 2463 2498 2593 360 60 -236 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1323 HETATM 678 O HOH A1006 -6.006 20.263 7.552 1.00 21.40 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1324 ANISOU 678 O HOH A1006 2948 2606 2578 -232 -270 960 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1325 HETATM 679 O HOH A1007 -15.078 13.466 -5.431 1.00 17.52 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1326 ANISOU 679 O HOH A1007 2492 1727 2439 362 -343 129 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1327 HETATM 680 O HOH A1008 -0.433 15.884 4.974 1.00 20.70 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1328 ANISOU 680 O HOH A1008 2637 2258 2970 363 -246 515 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1329 HETATM 681 O HOH A1009 -12.235 18.323 -2.979 1.00 15.27 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1330 ANISOU 681 O HOH A1009 2325 1645 1831 286 104 -204 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1331 HETATM 682 O HOH A1010 -8.253 29.235 7.923 1.00 28.08 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1332 ANISOU 682 O HOH A1010 3955 3954 2760 -712 21 -608 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1333 HETATM 683 O HOH A1011 -19.849 13.736 1.275 1.00 28.25 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1334 ANISOU 683 O HOH A1011 3989 3067 3677 -63 152 -503 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1335 HETATM 684 O HOH A1012 -0.190 18.938 -5.282 1.00 18.83 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1336 ANISOU 684 O HOH A1012 2397 2451 2306 -291 494 -155 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1337 HETATM 685 O HOH A1013 -0.619 7.036 0.402 1.00 24.04 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1338 ANISOU 685 O HOH A1013 3424 3436 2276 -584 224 -762 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1339 HETATM 686 O HOH A1014 -16.483 18.569 7.437 1.00 25.28 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1340 ANISOU 686 O HOH A1014 3944 3175 2488 -456 -213 -109 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1341 HETATM 687 O HOH A1015 -8.112 31.592 4.198 1.00 17.76 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1342 ANISOU 687 O HOH A1015 2234 1897 2617 53 100 -22 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1343 HETATM 688 O HOH A1016 -4.949 6.419 5.632 1.00 19.74 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1344 ANISOU 688 O HOH A1016 2952 1868 2682 -160 -445 10 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1345 HETATM 689 O HOH A1017 1.070 11.301 -0.697 1.00 18.39 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1346 ANISOU 689 O HOH A1017 1850 2254 2882 -100 456 -768 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1347 HETATM 690 O HOH A1018 -7.876 20.182 -1.836 1.00 15.52 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1348 ANISOU 690 O HOH A1018 1820 1962 2116 452 -1 -117 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1349 HETATM 691 O HOH A1019 -8.786 32.546 1.606 1.00 18.57 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1350 ANISOU 691 O HOH A1019 2057 2121 2879 -316 438 369 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1351 HETATM 692 O HOH A1020 -7.959 25.728 9.960 1.00 19.16 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1352 ANISOU 692 O HOH A1020 2407 2705 2169 -277 421 -491 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1353 HETATM 693 O HOH A1021 -2.298 12.673 11.237 1.00 25.37 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1354 ANISOU 693 O HOH A1021 3301 3233 3106 -660 -364 284 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1355 HETATM 694 O HOH A1022 -1.682 25.950 8.828 1.00 22.66 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1356 ANISOU 694 O HOH A1022 3423 2665 2522 184 -194 22 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1357 HETATM 695 O HOH A1023 -2.999 4.311 5.855 1.00 25.00 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1358 ANISOU 695 O HOH A1023 3965 2531 3002 171 41 -327 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1359 HETATM 696 O HOH A1024 -19.078 13.502 3.996 1.00 35.65 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1360 ANISOU 696 O HOH A1024 4759 4522 4263 -108 127 -495 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1361 HETATM 697 O HOH A1025 0.281 10.142 9.221 1.00 27.12 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1362 ANISOU 697 O HOH A1025 3946 3207 3149 -215 -1451 687 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1363 HETATM 698 O HOH A1026 -12.423 14.451 10.060 1.00 26.06 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1364 ANISOU 698 O HOH A1026 2759 3627 3516 -62 890 -39 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1365 HETATM 699 O HOH A1027 1.249 28.289 7.090 1.00 34.60 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1366 ANISOU 699 O HOH A1027 3557 4740 4848 283 -990 303 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1367 HETATM 700 O HOH A1028 -13.588 15.291 -6.223 1.00 28.31 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1368 ANISOU 700 O HOH A1028 3479 3587 3690 43 -937 -33 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1369 HETATM 701 O HOH A1029 -7.846 22.403 -3.431 1.00 23.18 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1370 ANISOU 701 O HOH A1029 2823 3012 2971 132 6 921 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1371 HETATM 702 O HOH A1030 -13.403 19.391 -5.202 1.00 33.40 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1372 ANISOU 702 O HOH A1030 4550 4191 3947 15 -72 271 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1373 HETATM 703 O HOH A1031 0.254 17.096 9.432 1.00 24.02 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1374 ANISOU 703 O HOH A1031 3025 2684 3418 -123 -536 461 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1375 HETATM 704 O HOH A1032 1.040 12.761 -3.154 1.00 29.88 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1376 ANISOU 704 O HOH A1032 3386 3844 4124 394 752 157 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1377 HETATM 705 O HOH A1033 3.426 19.846 7.600 1.00 30.34 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1378 ANISOU 705 O HOH A1033 3547 4139 3841 -183 -173 667 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1379 HETATM 706 O HOH A1034 -14.763 20.659 8.326 1.00 23.70 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1380 ANISOU 706 O HOH A1034 3167 2417 3422 469 -638 377 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1381 HETATM 707 O HOH A1035 0.571 21.251 -6.829 1.00 25.38 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1382 ANISOU 707 O HOH A1035 3235 3445 2962 128 833 -360 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1383 HETATM 708 O HOH A1036 -0.527 14.954 -3.540 1.00 32.20 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1384 ANISOU 708 O HOH A1036 3968 4025 4239 364 838 -487 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1385 HETATM 709 O HOH A1037 -7.614 17.047 -4.661 1.00 24.44 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1386 ANISOU 709 O HOH A1037 3693 2945 2649 -54 -649 872 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1387 HETATM 710 O HOH A1038 -8.990 24.644 -3.148 1.00 26.65 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1388 ANISOU 710 O HOH A1038 3284 3307 3533 173 932 -4 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1389 HETATM 711 O HOH A1039 -21.418 24.474 7.455 1.00 35.05 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1390 ANISOU 711 O HOH A1039 4324 4503 4490 215 -299 -83 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1391 HETATM 712 O HOH A1040 -18.174 9.209 3.862 1.00 42.98 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1392 ANISOU 712 O HOH A1040 5347 5429 5556 -4 64 193 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1393 HETATM 713 O HOH A1041 -9.694 32.209 6.294 1.00 31.61 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1394 ANISOU 713 O HOH A1041 3908 4080 4024 3 1345 -732 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1395 HETATM 714 O HOH A1042 -11.100 20.706 7.995 1.00 26.89 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1396 ANISOU 714 O HOH A1042 4823 2803 2593 -359 -798 520 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1397 HETATM 715 O HOH A1043 -5.902 5.758 7.691 1.00 30.51 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1398 ANISOU 715 O HOH A1043 4562 3158 3873 -40 160 667 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1399 HETATM 716 O HOH A1044 -16.029 19.580 -6.124 1.00 52.02 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1400 ANISOU 716 O HOH A1044 6675 6434 6655 28 -306 90 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1401 HETATM 717 O HOH A1045 -19.869 18.204 -1.495 1.00 27.06 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1402 ANISOU 717 O HOH A1045 3337 3041 3905 528 -635 -187 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1403 HETATM 718 O HOH A1046 -5.494 21.039 -4.590 1.00 31.63 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1404 ANISOU 718 O HOH A1046 4463 3858 3697 -439 941 -137 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1405 HETATM 719 O HOH A1047 -20.195 13.314 -2.708 1.00 57.70 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1406 ANISOU 719 O HOH A1047 7033 7313 7575 254 60 22 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1407 HETATM 720 O HOH A1048 -9.445 20.708 -5.549 1.00 35.33 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1408 ANISOU 720 O HOH A1048 4853 4471 4098 84 40 4 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1409 HETATM 721 O HOH A1049 -16.751 29.013 9.477 0.50 36.87 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1410 ANISOU 721 O HOH A1049 4726 4797 4484 -61 306 177 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1411 HETATM 722 O HOH A1050 -1.376 29.655 9.483 1.00 45.50 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1412 ANISOU 722 O HOH A1050 6077 5824 5389 -250 -426 -20 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1413 HETATM 723 O HOH A1051 -21.245 18.272 8.364 1.00 36.21 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1414 ANISOU 723 O HOH A1051 4423 4527 4809 -142 -489 743 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1415 HETATM 724 O HOH A1052 -18.840 16.736 -6.797 1.00 33.47 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1416 ANISOU 724 O HOH A1052 3970 4272 4473 105 -941 135 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1417 HETATM 725 O HOH A1053 -11.018 34.254 1.994 1.00 31.47 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1418 ANISOU 725 O HOH A1053 3679 3661 4617 534 -509 912 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1419 HETATM 726 O HOH A1054 -11.454 25.194 -5.155 1.00 45.64 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1420 ANISOU 726 O HOH A1054 5771 5709 5860 -183 -290 89 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1421 HETATM 727 O HOH A1055 -18.538 14.850 -4.264 1.00 43.27 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1422 ANISOU 727 O HOH A1055 5026 5467 5948 406 -273 241 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1423 HETATM 728 O HOH A1056 -14.137 34.778 8.213 1.00 43.04 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1424 ANISOU 728 O HOH A1056 5010 5550 5794 -37 -415 -153 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1425 HETATM 729 O HOH A1057 -5.495 31.337 6.878 1.00 33.39 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1426 ANISOU 729 O HOH A1057 4755 3450 4483 13 64 -794 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1427 HETATM 730 O HOH A1058 -8.694 30.139 9.984 1.00 39.11 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1428 ANISOU 730 O HOH A1058 5749 4866 4244 -435 383 -267 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1429 HETATM 731 O HOH A1059 -1.857 22.585 -6.796 1.00 31.37 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1430 ANISOU 731 O HOH A1059 3530 4123 4264 364 738 -69 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1431 HETATM 732 O HOH A1060 -13.004 33.171 0.000 0.50 43.97 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1432 ANISOU 732 O HOH A1060 5472 5539 5694 58 -638 368 O
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1433 CONECT 641 643 645 647 649
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1434 CONECT 642 644 646 648 650
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1435 CONECT 643 641
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1436 CONECT 644 642
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1437 CONECT 645 641
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1438 CONECT 646 642
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1439 CONECT 647 641
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1440 CONECT 648 642
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1441 CONECT 649 641
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1442 CONECT 650 642
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1443 CONECT 651 654 657 660
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1444 CONECT 652 655 658 661
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1445 CONECT 653 656 659 662
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1446 CONECT 654 651
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1447 CONECT 655 652
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1448 CONECT 656 653
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1449 CONECT 657 651
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1450 CONECT 658 652
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1451 CONECT 659 653
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1452 CONECT 660 651 663 666 669
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1453 CONECT 661 652 664 667 670
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1454 CONECT 662 653 665 668 671
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1455 CONECT 663 660
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1456 CONECT 664 661
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1457 CONECT 665 662
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1458 CONECT 666 660
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1459 CONECT 667 661
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1460 CONECT 668 662
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1461 CONECT 669 660
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1462 CONECT 670 661
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1463 CONECT 671 662
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1464 MASTER 243 0 2 3 0 0 5 6 358 1 31 3
acce5039ece7 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 8aeaf3f199cccb1bbb26a29628e7bb75abaf189d
chemteam
parents:
diff changeset
1465 END